7-[(2-oxo-1,3-dihydroimidazol-4-yl)sulfanylamino]-1H-indole-3-carbonitrile

C12H9N5OS — CID 177228471

IUPAC7-[(2-oxo-1,3-dihydroimidazol-4-yl)sulfanylamino]-1H-indole-3-carbonitrile
SMILESN#Cc1c[nH]c2c(NSc3c[nH]c(=O)[nH]3)cccc12
InChIInChI=1S/C12H9N5OS/c13-4-7-5-14-11-8(7)2-1-3-9(11)17-19-10-6-15-12(18)16-10/h1-3,5-6,14,17H,(H2,15,16,18)
InChIKeyAULAYHNXUOEUNO-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.18
Rot. Bonds3

About 7-[(2-oxo-1,3-dihydroimidazol-4-yl)sulfanylamino]-1H-indole-3-carbonitrile

7-[(2-oxo-1,3-dihydroimidazol-4-yl)sulfanylamino]-1H-indole-3-carbonitrile (PubChem CID 177228471) has the molecular formula C12H9N5OS and a molecular weight of 271.31 g/mol. Its IUPAC name is 7-[(2-oxo-1,3-dihydroimidazol-4-yl)sulfanylamino]-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name7-[(2-oxo-1,3-dihydroimidazol-4-yl)sulfanylamino]-1H-indole-3-carbonitrile
PubChem CID177228471
Molecular FormulaC12H9N5OS
Molecular Weight271.31 g/mol
Exact Mass271.05
IUPAC Name7-[(2-oxo-1,3-dihydroimidazol-4-yl)sulfanylamino]-1H-indole-3-carbonitrile
SMILESN#Cc1c[nH]c2c(NSc3c[nH]c(=O)[nH]3)cccc12
InChIInChI=1S/C12H9N5OS/c13-4-7-5-14-11-8(7)2-1-3-9(11)17-19-10-6-15-12(18)16-10/h1-3,5-6,14,17H,(H2,15,16,18)
InChIKeyAULAYHNXUOEUNO-UHFFFAOYSA-N
XLogP2.18
TPSA100.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(furan-3-ylsulfanylamino)-1H-indole-3-carbonitrile
CID 170949441
7-[[2-(fluoromethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 170949823
ethane;7-[[5-(hydroxymethyl)thiophen-3-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 177228457
N-(3-cyano-1H-indol-7-yl)-2-oxo-3H-1,3-thiazole-5-sulfonamide
CID 171055447
7-methyl-1H-indole-3-carbonitrile
CID 34177049
N-(3-cyano-1H-indol-7-yl)-2-fluoro-1,3-thiazole-5-sulfonamide
CID 171055469
N-(3-cyano-1H-indol-7-yl)-1,2-oxazole-4-sulfonamide
CID 170949418
8-iodo-4-oxo-1H-quinoline-3-carbonitrile
CID 28978423
N-(3-cyano-1H-indol-7-yl)-2-ethyl-1,3-thiazole-5-sulfonamide
CID 171664629
4-oxo-1H-benzo[h]quinoline-3-carbonitrile
CID 24695119
3-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanyl-N,N-dimethylbenzamide
CID 171804927
N-(3-cyano-1H-indol-7-yl)-2-ethyl-1,3-oxazole-5-sulfonamide
CID 170949429

Frequently Asked Questions

What is the IUPAC name of 7-[(2-oxo-1,3-dihydroimidazol-4-yl)sulfanylamino]-1H-indole-3-carbonitrile?
The IUPAC name of 7-[(2-oxo-1,3-dihydroimidazol-4-yl)sulfanylamino]-1H-indole-3-carbonitrile (CID 177228471) is 7-[(2-oxo-1,3-dihydroimidazol-4-yl)sulfanylamino]-1H-indole-3-carbonitrile.
What is the SMILES notation for 7-[(2-oxo-1,3-dihydroimidazol-4-yl)sulfanylamino]-1H-indole-3-carbonitrile?
The canonical SMILES for 7-[(2-oxo-1,3-dihydroimidazol-4-yl)sulfanylamino]-1H-indole-3-carbonitrile is N#Cc1c[nH]c2c(NSc3c[nH]c(=O)[nH]3)cccc12.
What is the InChIKey of 7-[(2-oxo-1,3-dihydroimidazol-4-yl)sulfanylamino]-1H-indole-3-carbonitrile?
The InChIKey is AULAYHNXUOEUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5OS/c13-4-7-5-14-11-8(7)2-1-3-9(11)17-19-10-6-15-12(18)16-10/h1-3,5-6,14,17H,(H2,15,16,18).
What are the key properties of 7-[(2-oxo-1,3-dihydroimidazol-4-yl)sulfanylamino]-1H-indole-3-carbonitrile?
7-[(2-oxo-1,3-dihydroimidazol-4-yl)sulfanylamino]-1H-indole-3-carbonitrile has a molecular weight of 271.31 g/mol, XLogP of 2.18, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-oxo-1,3-dihydroimidazol-4-yl)sulfanylamino]-1H-indole-3-carbonitrile is sourced from PubChem (CID 177228471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).