4-methylbenzenethiol;3-methyl-1H-indole-5-carbonitrile

C17H16N2S — CID 142472360

IUPAC4-methylbenzenethiol;3-methyl-1H-indole-5-carbonitrile
SMILESCc1c[nH]c2ccc(C#N)cc12.Cc1ccc(S)cc1
InChIInChI=1S/C10H8N2.C7H8S/c1-7-6-12-10-3-2-8(5-11)4-9(7)10;1-6-2-4-7(8)5-3-6/h2-4,6,12H,1H3;2-5,8H,1H3
InChIKeyWLPWKLYSBFECTI-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.63
Rot. Bonds

About 4-methylbenzenethiol;3-methyl-1H-indole-5-carbonitrile

4-methylbenzenethiol;3-methyl-1H-indole-5-carbonitrile (PubChem CID 142472360) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 4-methylbenzenethiol;3-methyl-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name4-methylbenzenethiol;3-methyl-1H-indole-5-carbonitrile
PubChem CID142472360
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name4-methylbenzenethiol;3-methyl-1H-indole-5-carbonitrile
SMILESCc1c[nH]c2ccc(C#N)cc12.Cc1ccc(S)cc1
InChIInChI=1S/C10H8N2.C7H8S/c1-7-6-12-10-3-2-8(5-11)4-9(7)10;1-6-2-4-7(8)5-3-6/h2-4,6,12H,1H3;2-5,8H,1H3
InChIKeyWLPWKLYSBFECTI-UHFFFAOYSA-N
XLogP4.63
TPSA39.58 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;3-methyl-1H-indole-5-carbonitrile
CID 142817780
3-(4-methylphenyl)sulfanyl-1H-indole-5-carbonitrile
CID 132941166
3,5-dimethyl-1H-indole
CID 142943492
3-acetyl-1H-indole-5-carbonitrile
CID 28505
3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
CID 103942640
2-(6-cyano-1H-indol-3-yl)-N-(4-methylphenyl)-2-oxoacetamide
CID 54771579
3-(3-fluoro-5-methylbenzoyl)-1H-indole-5-carbonitrile
CID 107919798
3-(3-chloro-5-methylbenzoyl)-1H-indole-5-carbonitrile
CID 107919914
2,3-dimethyl-1H-indole-5-carbonitrile
CID 15483079
2-(3-methyl-1H-indol-5-yl)butanenitrile
CID 116996552
(5-cyano-1H-indol-3-yl) 3-methylbutanoate
CID 174468857
3-[3-methyl-2-(4-methylphenyl)butan-2-yl]-1H-indole-6-carbonitrile
CID 123411352

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenethiol;3-methyl-1H-indole-5-carbonitrile?
The IUPAC name of 4-methylbenzenethiol;3-methyl-1H-indole-5-carbonitrile (CID 142472360) is 4-methylbenzenethiol;3-methyl-1H-indole-5-carbonitrile.
What is the SMILES notation for 4-methylbenzenethiol;3-methyl-1H-indole-5-carbonitrile?
The canonical SMILES for 4-methylbenzenethiol;3-methyl-1H-indole-5-carbonitrile is Cc1c[nH]c2ccc(C#N)cc12.Cc1ccc(S)cc1.
What is the InChIKey of 4-methylbenzenethiol;3-methyl-1H-indole-5-carbonitrile?
The InChIKey is WLPWKLYSBFECTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.C7H8S/c1-7-6-12-10-3-2-8(5-11)4-9(7)10;1-6-2-4-7(8)5-3-6/h2-4,6,12H,1H3;2-5,8H,1H3.
What are the key properties of 4-methylbenzenethiol;3-methyl-1H-indole-5-carbonitrile?
4-methylbenzenethiol;3-methyl-1H-indole-5-carbonitrile has a molecular weight of 280.40 g/mol, XLogP of 4.63, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenethiol;3-methyl-1H-indole-5-carbonitrile is sourced from PubChem (CID 142472360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).