2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)ethylurea

C11H11N5OS — CID 104714624

IUPAC2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)ethylurea
SMILESN#Cc1ccc2[nH]c(=S)n(CCNC(N)=O)c2c1
InChIInChI=1S/C11H11N5OS/c12-6-7-1-2-8-9(5-7)16(11(18)15-8)4-3-14-10(13)17/h1-2,5H,3-4H2,(H,15,18)(H3,13,14,17)
InChIKeyWEXFSHARKBZFKJ-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.24
Rot. Bonds3

About 2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)ethylurea

2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)ethylurea (PubChem CID 104714624) has the molecular formula C11H11N5OS and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)ethylurea.

Molecular Properties

Compound Name2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)ethylurea
PubChem CID104714624
Molecular FormulaC11H11N5OS
Molecular Weight261.31 g/mol
Exact Mass261.07
IUPAC Name2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)ethylurea
SMILESN#Cc1ccc2[nH]c(=S)n(CCNC(N)=O)c2c1
InChIInChI=1S/C11H11N5OS/c12-6-7-1-2-8-9(5-7)16(11(18)15-8)4-3-14-10(13)17/h1-2,5H,3-4H2,(H,15,18)(H3,13,14,17)
InChIKeyWEXFSHARKBZFKJ-UHFFFAOYSA-N
XLogP1.24
TPSA99.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-5-carbonitrile
CID 104714600
3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714149
3-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714515
3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714634
2-sulfanylidene-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carbonitrile
CID 113444487
3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714489
2-sulfanylidene-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-5-carbonitrile
CID 104714651
3-[2-(5-bromothiophen-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106034852
3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 114516221
3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106900293
2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile
CID 104714625
1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea
CID 83114545

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)ethylurea?
The IUPAC name of 2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)ethylurea (CID 104714624) is 2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)ethylurea.
What is the SMILES notation for 2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)ethylurea?
The canonical SMILES for 2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)ethylurea is N#Cc1ccc2[nH]c(=S)n(CCNC(N)=O)c2c1.
What is the InChIKey of 2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)ethylurea?
The InChIKey is WEXFSHARKBZFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5OS/c12-6-7-1-2-8-9(5-7)16(11(18)15-8)4-3-14-10(13)17/h1-2,5H,3-4H2,(H,15,18)(H3,13,14,17).
What are the key properties of 2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)ethylurea?
2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)ethylurea has a molecular weight of 261.31 g/mol, XLogP of 1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)ethylurea is sourced from PubChem (CID 104714624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).