1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclohexyl-3-(3-methoxypropylsulfanyl)urea

C20H30N4O2S — CID 21157077

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclohexyl-3-(3-methoxypropylsulfanyl)urea
SMILESCOCCCSNC(=O)N(CCc1nc2ccccc2[nH]1)C1CCCCC1
InChIInChI=1S/C20H30N4O2S/c1-26-14-7-15-27-23-20(25)24(16-8-3-2-4-9-16)13-12-19-21-17-10-5-6-11-18(17)22-19/h5-6,10-11,16H,2-4,7-9,12-15H2,1H3,(H,21,22)(H,23,25)
InChIKeyZXFOGJBAZRJHNG-UHFFFAOYSA-N
MW390.55 g/mol
LogP4.13
Rot. Bonds9

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclohexyl-3-(3-methoxypropylsulfanyl)urea

1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclohexyl-3-(3-methoxypropylsulfanyl)urea (PubChem CID 21157077) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclohexyl-3-(3-methoxypropylsulfanyl)urea.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclohexyl-3-(3-methoxypropylsulfanyl)urea
PubChem CID21157077
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclohexyl-3-(3-methoxypropylsulfanyl)urea
SMILESCOCCCSNC(=O)N(CCc1nc2ccccc2[nH]1)C1CCCCC1
InChIInChI=1S/C20H30N4O2S/c1-26-14-7-15-27-23-20(25)24(16-8-3-2-4-9-16)13-12-19-21-17-10-5-6-11-18(17)22-19/h5-6,10-11,16H,2-4,7-9,12-15H2,1H3,(H,21,22)(H,23,25)
InChIKeyZXFOGJBAZRJHNG-UHFFFAOYSA-N
XLogP4.13
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-3-(3-fluorophenyl)urea
CID 1454662
3-benzyl-1-cyclopentyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]urea
CID 1454842
2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1H-benzimidazole
CID 66737942
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-methoxyethylsulfanyl)acetamide
CID 39489394
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-3-(oxolan-2-ylmethyl)thiourea
CID 3870223
methyl 6-(1H-benzimidazol-2-yl)hexanoate
CID 11265100
1-(1H-benzimidazol-2-ylmethyl)-3-cyclopentyl-1-methylurea
CID 38220835
4-[2-(1H-benzimidazol-2-yl)ethyl]-N-cyclohexylbenzamide
CID 50789505
3-[3-(1H-benzimidazol-2-yl)propyl]-1-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-methylurea
CID 99578317
N-(1H-benzimidazol-2-ylmethyl)-N-methylcyclohexanecarboxamide
CID 36516588
2-[4-(1H-benzimidazol-2-yl)butyl]-N-cyclohexyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 158692164
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclohexyl-1-(2,4-difluorophenyl)urea
CID 45076326

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclohexyl-3-(3-methoxypropylsulfanyl)urea?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclohexyl-3-(3-methoxypropylsulfanyl)urea (CID 21157077) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclohexyl-3-(3-methoxypropylsulfanyl)urea.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclohexyl-3-(3-methoxypropylsulfanyl)urea?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclohexyl-3-(3-methoxypropylsulfanyl)urea is COCCCSNC(=O)N(CCc1nc2ccccc2[nH]1)C1CCCCC1.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclohexyl-3-(3-methoxypropylsulfanyl)urea?
The InChIKey is ZXFOGJBAZRJHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-26-14-7-15-27-23-20(25)24(16-8-3-2-4-9-16)13-12-19-21-17-10-5-6-11-18(17)22-19/h5-6,10-11,16H,2-4,7-9,12-15H2,1H3,(H,21,22)(H,23,25).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclohexyl-3-(3-methoxypropylsulfanyl)urea?
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclohexyl-3-(3-methoxypropylsulfanyl)urea has a molecular weight of 390.55 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclohexyl-3-(3-methoxypropylsulfanyl)urea is sourced from PubChem (CID 21157077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).