4-methyl-7-[[4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile

C16H12N6S2 — CID 177228537

IUPAC4-methyl-7-[[4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile
SMILESCc1ccc(NSc2nc(-c3cn[nH]c3)cs2)c2[nH]cc(C#N)c12
InChIInChI=1S/C16H12N6S2/c1-9-2-3-12(15-14(9)10(4-17)5-18-15)22-24-16-21-13(8-23-16)11-6-19-20-7-11/h2-3,5-8,18,22H,1H3,(H,19,20)
InChIKeyPRARRQZQALPHNT-UHFFFAOYSA-N
MW352.45 g/mol
LogP4.31
Rot. Bonds4

About 4-methyl-7-[[4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile

4-methyl-7-[[4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile (PubChem CID 177228537) has the molecular formula C16H12N6S2 and a molecular weight of 352.45 g/mol. Its IUPAC name is 4-methyl-7-[[4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-7-[[4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile
PubChem CID177228537
Molecular FormulaC16H12N6S2
Molecular Weight352.45 g/mol
Exact Mass352.06
IUPAC Name4-methyl-7-[[4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile
SMILESCc1ccc(NSc2nc(-c3cn[nH]c3)cs2)c2[nH]cc(C#N)c12
InChIInChI=1S/C16H12N6S2/c1-9-2-3-12(15-14(9)10(4-17)5-18-15)22-24-16-21-13(8-23-16)11-6-19-20-7-11/h2-3,5-8,18,22H,1H3,(H,19,20)
InChIKeyPRARRQZQALPHNT-UHFFFAOYSA-N
XLogP4.31
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949478
7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile
CID 170949597
N,N-dimethylmethanamine;ethane;7-[(4-formyl-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 177228496
7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949865
4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile
CID 170949637
7-[(2-ethyl-1,3-thiazol-5-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949685
4-fluoro-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 170949453
4-methyl-7-[[5-methyl-2-(methylsulfinylmethyl)-1,3-thiazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 172572515
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-[(1-ethyl-2-methylimidazol-4-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949765
4-methyl-7-[[2-(2-methylsulfinylethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 172572624

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[[4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile?
The IUPAC name of 4-methyl-7-[[4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile (CID 177228537) is 4-methyl-7-[[4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile.
What is the SMILES notation for 4-methyl-7-[[4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile?
The canonical SMILES for 4-methyl-7-[[4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile is Cc1ccc(NSc2nc(-c3cn[nH]c3)cs2)c2[nH]cc(C#N)c12.
What is the InChIKey of 4-methyl-7-[[4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile?
The InChIKey is PRARRQZQALPHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6S2/c1-9-2-3-12(15-14(9)10(4-17)5-18-15)22-24-16-21-13(8-23-16)11-6-19-20-7-11/h2-3,5-8,18,22H,1H3,(H,19,20).
What are the key properties of 4-methyl-7-[[4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile?
4-methyl-7-[[4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile has a molecular weight of 352.45 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile is sourced from PubChem (CID 177228537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).