N-butan-2-yl-6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-pentyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide

C106H122Cl4N12S4 — CID 161325700

IUPACN-butan-2-yl-6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-pentyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
SMILESCC(C)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)NC2CCCCC2)cc1.CCC(C)NC(=S)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(C)C)cc1.CCCCCNC(=S)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(C)C)cc1.Cc1ccc(NC(=S)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C28H28ClN3S.C27H32ClN3S.C26H32ClN3S.C25H30ClN3S/c1-17(2)19-6-8-20(9-7-19)27-26-23(24-16-21(29)10-13-25(24)31-26)14-15-32(27)28(33)30-22-11-4-18(3)5-12-22;1-17(2)18-8-10-19(11-9-18)26-25-22(23-16-20(28)12-13-24(23)30-25)14-15-31(26)27(32)29-21-6-4-3-5-7-21;1-4-5-6-14-28-26(31)30-15-13-21-22-16-20(27)11-12-23(22)29-24(21)25(30)19-9-7-18(8-10-19)17(2)3;1-5-16(4)27-25(30)29-13-12-20-21-14-19(26)10-11-22(21)28-23(20)24(29)18-8-6-17(7-9-18)15(2)3/h4-13,16-17,27,31H,14-15H2,1-3H3,(H,30,33);8-13,16-17,21,26,30H,3-7,14-15H2,1-2H3,(H,29,32);7-12,16-17,25,29H,4-6,13-15H2,1-3H3,(H,28,31);6-11,14-16,24,28H,5,12-13H2,1-4H3,(H,27,30)
InChIKeyVKSVHQDYOLYXIJ-UHFFFAOYSA-N
MW1834.31 g/mol
LogP28.22
Rot. Bonds16

About N-butan-2-yl-6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-pentyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide

N-butan-2-yl-6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-pentyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide (PubChem CID 161325700) has the molecular formula C106H122Cl4N12S4 and a molecular weight of 1834.31 g/mol. Its IUPAC name is N-butan-2-yl-6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-pentyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide.

Molecular Properties

Compound NameN-butan-2-yl-6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-pentyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
PubChem CID161325700
Molecular FormulaC106H122Cl4N12S4
Molecular Weight1834.31 g/mol
Exact Mass1830.76
IUPAC NameN-butan-2-yl-6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-pentyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
SMILESCC(C)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)NC2CCCCC2)cc1.CCC(C)NC(=S)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(C)C)cc1.CCCCCNC(=S)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(C)C)cc1.Cc1ccc(NC(=S)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C28H28ClN3S.C27H32ClN3S.C26H32ClN3S.C25H30ClN3S/c1-17(2)19-6-8-20(9-7-19)27-26-23(24-16-21(29)10-13-25(24)31-26)14-15-32(27)28(33)30-22-11-4-18(3)5-12-22;1-17(2)18-8-10-19(11-9-18)26-25-22(23-16-20(28)12-13-24(23)30-25)14-15-31(26)27(32)29-21-6-4-3-5-7-21;1-4-5-6-14-28-26(31)30-15-13-21-22-16-20(27)11-12-23(22)29-24(21)25(30)19-9-7-18(8-10-19)17(2)3;1-5-16(4)27-25(30)29-13-12-20-21-14-19(26)10-11-22(21)28-23(20)24(29)18-8-6-17(7-9-18)15(2)3/h4-13,16-17,27,31H,14-15H2,1-3H3,(H,30,33);8-13,16-17,21,26,30H,3-7,14-15H2,1-2H3,(H,29,32);7-12,16-17,25,29H,4-6,13-15H2,1-3H3,(H,28,31);6-11,14-16,24,28H,5,12-13H2,1-4H3,(H,27,30)
InChIKeyVKSVHQDYOLYXIJ-UHFFFAOYSA-N
XLogP28.22
TPSA124.24 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001834.31
LogP ≤ 528.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-butan-2-yl-6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-pentyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide with MolForge

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Related Compounds

6-chloro-N-(4-chlorophenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920912
6-chloro-N,N-diethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-1-(4-methoxyphenyl)-N-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 161189862
ethyl 2-[[(1R)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate
CID 92706557
(4-chlorophenyl) 6-chloro-1-[4-[4-(propan-2-ylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen
CID 158604351
6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;N-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 159144443
butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 143312855
6-bromo-1-(3-chlorophenyl)-N-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;2-chloroethyl 6-bromo-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-N-ethyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 6-bromo-1-(2,3-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 159101123
6-methoxy-1-(4-methoxyphenyl)-N-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920946
ethyl 6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 77457789
[4-(6-chloro-2-ethoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]-oxidoazanium
CID 140571917
(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(propanoylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67986179
(1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92706530

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-pentyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide?
The IUPAC name of N-butan-2-yl-6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-pentyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide (CID 161325700) is N-butan-2-yl-6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-pentyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide.
What is the SMILES notation for N-butan-2-yl-6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-pentyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide?
The canonical SMILES for N-butan-2-yl-6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-pentyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide is CC(C)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)NC2CCCCC2)cc1.CCC(C)NC(=S)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(C)C)cc1.CCCCCNC(=S)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(C)C)cc1.Cc1ccc(NC(=S)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of N-butan-2-yl-6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-pentyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide?
The InChIKey is VKSVHQDYOLYXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3S.C27H32ClN3S.C26H32ClN3S.C25H30ClN3S/c1-17(2)19-6-8-20(9-7-19)27-26-23(24-16-21(29)10-13-25(24)31-26)14-15-32(27)28(33)30-22-11-4-18(3)5-12-22;1-17(2)18-8-10-19(11-9-18)26-25-22(23-16-20(28)12-13-24(23)30-25)14-15-31(26)27(32)29-21-6-4-3-5-7-21;1-4-5-6-14-28-26(31)30-15-13-21-22-16-20(27)11-12-23(22)29-24(21)25(30)19-9-7-18(8-10-19)17(2)3;1-5-16(4)27-25(30)29-13-12-20-21-14-19(26)10-11-22(21)28-23(20)24(29)18-8-6-17(7-9-18)15(2)3/h4-13,16-17,27,31H,14-15H2,1-3H3,(H,30,33);8-13,16-17,21,26,30H,3-7,14-15H2,1-2H3,(H,29,32);7-12,16-17,25,29H,4-6,13-15H2,1-3H3,(H,28,31);6-11,14-16,24,28H,5,12-13H2,1-4H3,(H,27,30).
What are the key properties of N-butan-2-yl-6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-pentyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide?
N-butan-2-yl-6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-pentyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide has a molecular weight of 1834.31 g/mol, XLogP of 28.22, 16 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-6-chloro-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-cyclohexyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-(4-methylphenyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-N-pentyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide is sourced from PubChem (CID 161325700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).