7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile

C13H9BrN4S2 — CID 170949865

IUPAC7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
SMILESCc1ccc(NSc2ncc(Br)s2)c2[nH]cc(C#N)c12
InChIInChI=1S/C13H9BrN4S2/c1-7-2-3-9(12-11(7)8(4-15)5-16-12)18-20-13-17-6-10(14)19-13/h2-3,5-6,16,18H,1H3
InChIKeyFBHKXLSOKGHWKT-UHFFFAOYSA-N
MW365.28 g/mol
LogP4.69
Rot. Bonds3

About 7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile

7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile (PubChem CID 170949865) has the molecular formula C13H9BrN4S2 and a molecular weight of 365.28 g/mol. Its IUPAC name is 7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
PubChem CID170949865
Molecular FormulaC13H9BrN4S2
Molecular Weight365.28 g/mol
Exact Mass363.95
IUPAC Name7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
SMILESCc1ccc(NSc2ncc(Br)s2)c2[nH]cc(C#N)c12
InChIInChI=1S/C13H9BrN4S2/c1-7-2-3-9(12-11(7)8(4-15)5-16-12)18-20-13-17-6-10(14)19-13/h2-3,5-6,16,18H,1H3
InChIKeyFBHKXLSOKGHWKT-UHFFFAOYSA-N
XLogP4.69
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 54.69
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

4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile
CID 170949637
7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile
CID 170949597
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-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 153329674
7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949478
N,N-dimethylmethanamine;ethane;7-[(4-formyl-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 177228496
7-[(4-ethylphenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 142616692
4-methyl-7-[[2-(2-methylsulfinylethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 172572624
4-methyl-7-(methylamino)-1H-indole-3-carbonitrile
CID 139366191
4-methyl-7-[[1-(2-methylpropyl)imidazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 170949751
7-[(1-ethyl-2-methylimidazol-4-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949765

Frequently Asked Questions

What is the IUPAC name of 7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile?
The IUPAC name of 7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile (CID 170949865) is 7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile.
What is the SMILES notation for 7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile?
The canonical SMILES for 7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile is Cc1ccc(NSc2ncc(Br)s2)c2[nH]cc(C#N)c12.
What is the InChIKey of 7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile?
The InChIKey is FBHKXLSOKGHWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4S2/c1-7-2-3-9(12-11(7)8(4-15)5-16-12)18-20-13-17-6-10(14)19-13/h2-3,5-6,16,18H,1H3.
What are the key properties of 7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile?
7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile has a molecular weight of 365.28 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile is sourced from PubChem (CID 170949865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).