2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile

C13H10N4S2 — CID 170949403

IUPAC2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile
SMILESN#CCc1c[nH]c2c(NSc3cncs3)cccc12
InChIInChI=1S/C13H10N4S2/c14-5-4-9-6-16-13-10(9)2-1-3-11(13)17-19-12-7-15-8-18-12/h1-3,6-8,16-17H,4H2
InChIKeyKFAHJKGEXKJCBI-UHFFFAOYSA-N
MW286.39 g/mol
LogP3.81
Rot. Bonds4

About 2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile

2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile (PubChem CID 170949403) has the molecular formula C13H10N4S2 and a molecular weight of 286.39 g/mol. Its IUPAC name is 2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile
PubChem CID170949403
Molecular FormulaC13H10N4S2
Molecular Weight286.39 g/mol
Exact Mass286.03
IUPAC Name2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile
SMILESN#CCc1c[nH]c2c(NSc3cncs3)cccc12
InChIInChI=1S/C13H10N4S2/c14-5-4-9-6-16-13-10(9)2-1-3-11(13)17-19-12-7-15-8-18-12/h1-3,6-8,16-17H,4H2
InChIKeyKFAHJKGEXKJCBI-UHFFFAOYSA-N
XLogP3.81
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 53.81
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

3-chloro-7-(1,3-thiazol-5-ylsulfanylamino)-1H-indole-4-carbonitrile
CID 170949538
7-(1,3-thiazol-5-ylsulfanylamino)-4-(trifluoromethyl)-1H-indole-3-carbonitrile
CID 170949820
2-(7-chloro-1H-indol-3-yl)acetonitrile
CID 10559597
7-[[2-(fluoromethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 170949823
2-(7-methoxy-1H-indol-3-yl)acetonitrile
CID 604224
methyl 3-(cyanomethyl)-1H-indole-7-carboxylate
CID 909098
ethane;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile
CID 91517846
ethane;7-[[5-(hydroxymethyl)thiophen-3-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 177228457
7-[(2-oxo-1,3-dihydroimidazol-4-yl)sulfanylamino]-1H-indole-3-carbonitrile
CID 177228471
7-(furan-3-ylsulfanylamino)-1H-indole-3-carbonitrile
CID 170949441
3-[5-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-2-yl]oxetan-3-ol
CID 170949549
2-(6-chloro-7-methyl-1H-indol-3-yl)acetonitrile
CID 82491993

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile?
The IUPAC name of 2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile (CID 170949403) is 2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile.
What is the SMILES notation for 2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile?
The canonical SMILES for 2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile is N#CCc1c[nH]c2c(NSc3cncs3)cccc12.
What is the InChIKey of 2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile?
The InChIKey is KFAHJKGEXKJCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4S2/c14-5-4-9-6-16-13-10(9)2-1-3-11(13)17-19-12-7-15-8-18-12/h1-3,6-8,16-17H,4H2.
What are the key properties of 2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile?
2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile has a molecular weight of 286.39 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile is sourced from PubChem (CID 170949403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).