1-(1H-benzimidazol-2-ylsulfanyl)-3-[2-(cyclohexen-1-yl)ethyl]urea

C16H20N4OS — CID 19703316

IUPAC1-(1H-benzimidazol-2-ylsulfanyl)-3-[2-(cyclohexen-1-yl)ethyl]urea
SMILESO=C(NCCC1=CCCCC1)NSc1nc2ccccc2[nH]1
InChIInChI=1S/C16H20N4OS/c21-15(17-11-10-12-6-2-1-3-7-12)20-22-16-18-13-8-4-5-9-14(13)19-16/h4-6,8-9H,1-3,7,10-11H2,(H,18,19)(H2,17,20,21)
InChIKeyXUBWWKNMDVNBRB-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.76
Rot. Bonds5

About 1-(1H-benzimidazol-2-ylsulfanyl)-3-[2-(cyclohexen-1-yl)ethyl]urea

1-(1H-benzimidazol-2-ylsulfanyl)-3-[2-(cyclohexen-1-yl)ethyl]urea (PubChem CID 19703316) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-ylsulfanyl)-3-[2-(cyclohexen-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-ylsulfanyl)-3-[2-(cyclohexen-1-yl)ethyl]urea
PubChem CID19703316
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-(1H-benzimidazol-2-ylsulfanyl)-3-[2-(cyclohexen-1-yl)ethyl]urea
SMILESO=C(NCCC1=CCCCC1)NSc1nc2ccccc2[nH]1
InChIInChI=1S/C16H20N4OS/c21-15(17-11-10-12-6-2-1-3-7-12)20-22-16-18-13-8-4-5-9-14(13)19-16/h4-6,8-9H,1-3,7,10-11H2,(H,18,19)(H2,17,20,21)
InChIKeyXUBWWKNMDVNBRB-UHFFFAOYSA-N
XLogP3.76
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 4814925
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 7247470
N-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-quinoline-3-carboxamide
CID 17492319
N-[2-(cyclohexen-1-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide
CID 2463036
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-phenylphenyl)urea
CID 3772878
6-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[2-(cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45210638
2-(1,3-benzoxazol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 131910422
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-phenylethyl)oxamide
CID 2294960
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-dimethylphenyl)urea
CID 4995212
2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]quinoline-4-carboxamide
CID 4182268
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 835623
1-(1,3-benzothiazol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]azetidine-3-carboxamide
CID 52907998

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-ylsulfanyl)-3-[2-(cyclohexen-1-yl)ethyl]urea?
The IUPAC name of 1-(1H-benzimidazol-2-ylsulfanyl)-3-[2-(cyclohexen-1-yl)ethyl]urea (CID 19703316) is 1-(1H-benzimidazol-2-ylsulfanyl)-3-[2-(cyclohexen-1-yl)ethyl]urea.
What is the SMILES notation for 1-(1H-benzimidazol-2-ylsulfanyl)-3-[2-(cyclohexen-1-yl)ethyl]urea?
The canonical SMILES for 1-(1H-benzimidazol-2-ylsulfanyl)-3-[2-(cyclohexen-1-yl)ethyl]urea is O=C(NCCC1=CCCCC1)NSc1nc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-benzimidazol-2-ylsulfanyl)-3-[2-(cyclohexen-1-yl)ethyl]urea?
The InChIKey is XUBWWKNMDVNBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c21-15(17-11-10-12-6-2-1-3-7-12)20-22-16-18-13-8-4-5-9-14(13)19-16/h4-6,8-9H,1-3,7,10-11H2,(H,18,19)(H2,17,20,21).
What are the key properties of 1-(1H-benzimidazol-2-ylsulfanyl)-3-[2-(cyclohexen-1-yl)ethyl]urea?
1-(1H-benzimidazol-2-ylsulfanyl)-3-[2-(cyclohexen-1-yl)ethyl]urea has a molecular weight of 316.43 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-ylsulfanyl)-3-[2-(cyclohexen-1-yl)ethyl]urea is sourced from PubChem (CID 19703316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).