4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile

C13H10N4S2 — CID 170949637

IUPAC4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile
SMILESCc1ccc(NSc2cnsc2)c2[nH]cc(C#N)c12
InChIInChI=1S/C13H10N4S2/c1-8-2-3-11(17-19-10-6-16-18-7-10)13-12(8)9(4-14)5-15-13/h2-3,5-7,15,17H,1H3
InChIKeyDIDAHDLBFHYTJO-UHFFFAOYSA-N
MW286.39 g/mol
LogP3.92
Rot. Bonds3

About 4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile

4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile (PubChem CID 170949637) has the molecular formula C13H10N4S2 and a molecular weight of 286.39 g/mol. Its IUPAC name is 4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile
PubChem CID170949637
Molecular FormulaC13H10N4S2
Molecular Weight286.39 g/mol
Exact Mass286.03
IUPAC Name4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile
SMILESCc1ccc(NSc2cnsc2)c2[nH]cc(C#N)c12
InChIInChI=1S/C13H10N4S2/c1-8-2-3-11(17-19-10-6-16-18-7-10)13-12(8)9(4-14)5-15-13/h2-3,5-7,15,17H,1H3
InChIKeyDIDAHDLBFHYTJO-UHFFFAOYSA-N
XLogP3.92
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(1,2-thiazol-4-ylsulfanylamino)-4-(trifluoromethyl)-1H-indole-3-carbonitrile
CID 170949380
3-chloro-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-4-carbonitrile
CID 170949577
7-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 153329674
7-[(4-ethylphenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 142616692
7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949865
7-[(2-ethyl-1,3-thiazol-5-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949685
4-methyl-7-[[4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 177228537
7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile
CID 170949597
7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949478
4-methyl-7-(methylamino)-1H-indole-3-carbonitrile
CID 139366191
N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanylphenyl]methyl]acetamide
CID 153329681
3-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanyl-N,N-dimethylbenzamide
CID 171804927

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile?
The IUPAC name of 4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile (CID 170949637) is 4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile.
What is the SMILES notation for 4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile?
The canonical SMILES for 4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile is Cc1ccc(NSc2cnsc2)c2[nH]cc(C#N)c12.
What is the InChIKey of 4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile?
The InChIKey is DIDAHDLBFHYTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4S2/c1-8-2-3-11(17-19-10-6-16-18-7-10)13-12(8)9(4-14)5-15-13/h2-3,5-7,15,17H,1H3.
What are the key properties of 4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile?
4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile has a molecular weight of 286.39 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile is sourced from PubChem (CID 170949637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).