N-(pyrido[3,4-b]indol-9-ylmethyl)benzenecarbothioamide

C19H15N3S — CID 88968342

IUPACN-(pyrido[3,4-b]indol-9-ylmethyl)benzenecarbothioamide
SMILESS=C(NCn1c2ccccc2c2ccncc21)c1ccccc1
InChIInChI=1S/C19H15N3S/c23-19(14-6-2-1-3-7-14)21-13-22-17-9-5-4-8-15(17)16-10-11-20-12-18(16)22/h1-12H,13H2,(H,21,23)
InChIKeyHNKHFFNWKHJMOW-UHFFFAOYSA-N
MW317.42 g/mol
LogP4.11
Rot. Bonds3

About N-(pyrido[3,4-b]indol-9-ylmethyl)benzenecarbothioamide

N-(pyrido[3,4-b]indol-9-ylmethyl)benzenecarbothioamide (PubChem CID 88968342) has the molecular formula C19H15N3S and a molecular weight of 317.42 g/mol. Its IUPAC name is N-(pyrido[3,4-b]indol-9-ylmethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-(pyrido[3,4-b]indol-9-ylmethyl)benzenecarbothioamide
PubChem CID88968342
Molecular FormulaC19H15N3S
Molecular Weight317.42 g/mol
Exact Mass317.10
IUPAC NameN-(pyrido[3,4-b]indol-9-ylmethyl)benzenecarbothioamide
SMILESS=C(NCn1c2ccccc2c2ccncc21)c1ccccc1
InChIInChI=1S/C19H15N3S/c23-19(14-6-2-1-3-7-14)21-13-22-17-9-5-4-8-15(17)16-10-11-20-12-18(16)22/h1-12H,13H2,(H,21,23)
InChIKeyHNKHFFNWKHJMOW-UHFFFAOYSA-N
XLogP4.11
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-(2-phenylethyl)pyrido[3,4-b]indole
CID 162417840
9-prop-2-enylpyrido[3,4-b]indole
CID 53258041
9-pyrido[3,4-b]indol-9-ylpyrido[3,4-b]indole
CID 86059681
3-[(2-pyrido[3,4-b]indol-9-ylethylamino)methyl]benzoic acid
CID 139211454
3-pyrido[3,4-b]indol-9-ylpropanenitrile
CID 91665992
9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole
CID 141321459
5-(7-pyrido[4,3-b]indol-5-ylheptyl)pyrido[4,3-b]indole
CID 122186419
9H-pyrido[3,4-b]indole;9-(pyrido[3,4-b]indol-9-ylmethyl)pyrido[3,4-b]indole
CID 159979845
N-[(Z)-naphthalen-2-ylmethylideneamino]-2-pyrido[3,4-b]indol-9-ylacetamide
CID 155807459
9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole
CID 141321511
3-(9-ethylpyrido[3,4-b]indol-6-yl)benzamide
CID 67511923
[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid
CID 165382051

Frequently Asked Questions

What is the IUPAC name of N-(pyrido[3,4-b]indol-9-ylmethyl)benzenecarbothioamide?
The IUPAC name of N-(pyrido[3,4-b]indol-9-ylmethyl)benzenecarbothioamide (CID 88968342) is N-(pyrido[3,4-b]indol-9-ylmethyl)benzenecarbothioamide.
What is the SMILES notation for N-(pyrido[3,4-b]indol-9-ylmethyl)benzenecarbothioamide?
The canonical SMILES for N-(pyrido[3,4-b]indol-9-ylmethyl)benzenecarbothioamide is S=C(NCn1c2ccccc2c2ccncc21)c1ccccc1.
What is the InChIKey of N-(pyrido[3,4-b]indol-9-ylmethyl)benzenecarbothioamide?
The InChIKey is HNKHFFNWKHJMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3S/c23-19(14-6-2-1-3-7-14)21-13-22-17-9-5-4-8-15(17)16-10-11-20-12-18(16)22/h1-12H,13H2,(H,21,23).
What are the key properties of N-(pyrido[3,4-b]indol-9-ylmethyl)benzenecarbothioamide?
N-(pyrido[3,4-b]indol-9-ylmethyl)benzenecarbothioamide has a molecular weight of 317.42 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyrido[3,4-b]indol-9-ylmethyl)benzenecarbothioamide is sourced from PubChem (CID 88968342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).