(3R,3aS)-3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide

C18H16ClN3S — CID 5467467

IUPAC(3R,3aS)-3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
SMILESNC(=S)N1N=C2c3ccccc3CC[C@H]2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3S/c19-13-8-5-12(6-9-13)17-15-10-7-11-3-1-2-4-14(11)16(15)21-22(17)18(20)23/h1-6,8-9,15,17H,7,10H2,(H2,20,23)/t15-,17+/m1/s1
InChIKeyVUUOBSLBXXLNEM-WBVHZDCISA-N
MW341.87 g/mol
LogP3.91
Rot. Bonds1

About (3R,3aS)-3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide

(3R,3aS)-3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide (PubChem CID 5467467) has the molecular formula C18H16ClN3S and a molecular weight of 341.87 g/mol. Its IUPAC name is (3R,3aS)-3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide.

Molecular Properties

Compound Name(3R,3aS)-3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
PubChem CID5467467
Molecular FormulaC18H16ClN3S
Molecular Weight341.87 g/mol
Exact Mass341.08
IUPAC Name(3R,3aS)-3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
SMILESNC(=S)N1N=C2c3ccccc3CC[C@H]2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3S/c19-13-8-5-12(6-9-13)17-15-10-7-11-3-1-2-4-14(11)16(15)21-22(17)18(20)23/h1-6,8-9,15,17H,7,10H2,(H2,20,23)/t15-,17+/m1/s1
InChIKeyVUUOBSLBXXLNEM-WBVHZDCISA-N
XLogP3.91
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.87
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5R,6S)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide
CID 5467466
(3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole
CID 6925640
2-[3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanol
CID 23909376
[(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-(4-chlorophenyl)methanone
CID 40736806
(3S,3aS)-3-(2-chlorophenyl)-N-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
CID 7195281
methyl 3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate
CID 3766350
N,3-bis(4-chlorophenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56693383
(3S,3aR)-N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide
CID 7195357
[(3R,3aS)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-phenylmethanone
CID 7313728
1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone
CID 3565096
(3S,3aR)-N-cyclohexyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
CID 7195298
N-(4-chlorophenyl)-7-methoxy-3-(4-phenylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide
CID 45036584

Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide?
The IUPAC name of (3R,3aS)-3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide (CID 5467467) is (3R,3aS)-3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide.
What is the SMILES notation for (3R,3aS)-3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide?
The canonical SMILES for (3R,3aS)-3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide is NC(=S)N1N=C2c3ccccc3CC[C@H]2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3R,3aS)-3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide?
The InChIKey is VUUOBSLBXXLNEM-WBVHZDCISA-N. The full InChI is InChI=1S/C18H16ClN3S/c19-13-8-5-12(6-9-13)17-15-10-7-11-3-1-2-4-14(11)16(15)21-22(17)18(20)23/h1-6,8-9,15,17H,7,10H2,(H2,20,23)/t15-,17+/m1/s1.
What are the key properties of (3R,3aS)-3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide?
(3R,3aS)-3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide has a molecular weight of 341.87 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide is sourced from PubChem (CID 5467467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).