methyl 2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)benzoate

C20H19N3O2S — CID 23734466

IUPACmethyl 2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C20H19N3O2S/c1-25-19(24)15-7-3-5-9-17(15)22-20(26)23-11-10-14-13-6-2-4-8-16(13)21-18(14)12-23/h2-9,21H,10-12H2,1H3,(H,22,26)
InChIKeyNYKZKRGJSUZGNB-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.71
Rot. Bonds2

About methyl 2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)benzoate

methyl 2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)benzoate (PubChem CID 23734466) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is methyl 2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)benzoate
PubChem CID23734466
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Namemethyl 2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C20H19N3O2S/c1-25-19(24)15-7-3-5-9-17(15)22-20(26)23-11-10-14-13-6-2-4-8-16(13)21-18(14)12-23/h2-9,21H,10-12H2,1H3,(H,22,26)
InChIKeyNYKZKRGJSUZGNB-UHFFFAOYSA-N
XLogP3.71
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
ethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 2134491
2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid
CID 71753330
(3-methoxyphenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 11594688
1,3-benzodioxole;4-[(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)methyl]benzoic acid
CID 142161808
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate
CID 95911907
methyl 2-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
CID 50759073
N-(5-fluoro-2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 23935329
morpholin-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 110874353
(2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
CID 84582659
N-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide
CID 23113593
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 46997789

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)benzoate?
The IUPAC name of methyl 2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)benzoate (CID 23734466) is methyl 2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)benzoate.
What is the SMILES notation for methyl 2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)benzoate?
The canonical SMILES for methyl 2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)benzoate is COC(=O)c1ccccc1NC(=S)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of methyl 2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)benzoate?
The InChIKey is NYKZKRGJSUZGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-25-19(24)15-7-3-5-9-17(15)22-20(26)23-11-10-14-13-6-2-4-8-16(13)21-18(14)12-23/h2-9,21H,10-12H2,1H3,(H,22,26).
What are the key properties of methyl 2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)benzoate?
methyl 2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)benzoate has a molecular weight of 365.46 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)benzoate is sourced from PubChem (CID 23734466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).