1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[2-[3-(1-sulfanylpropan-2-yl)phenyl]propan-2-yl]urea

C20H24N4O2S — CID 89030320

IUPAC1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[2-[3-(1-sulfanylpropan-2-yl)phenyl]propan-2-yl]urea
SMILESCC(CS)c1cccc(C(C)(C)NC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1
InChIInChI=1S/C20H24N4O2S/c1-12(11-27)13-5-4-6-14(9-13)20(2,3)24-19(26)21-15-7-8-16-17(10-15)23-18(25)22-16/h4-10,12,27H,11H2,1-3H3,(H2,21,24,26)(H2,22,23,25)
InChIKeyIIJBYBHKKFDIDQ-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.95
Rot. Bonds5

About 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[2-[3-(1-sulfanylpropan-2-yl)phenyl]propan-2-yl]urea

1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[2-[3-(1-sulfanylpropan-2-yl)phenyl]propan-2-yl]urea (PubChem CID 89030320) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[2-[3-(1-sulfanylpropan-2-yl)phenyl]propan-2-yl]urea.

Molecular Properties

Compound Name1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[2-[3-(1-sulfanylpropan-2-yl)phenyl]propan-2-yl]urea
PubChem CID89030320
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[2-[3-(1-sulfanylpropan-2-yl)phenyl]propan-2-yl]urea
SMILESCC(CS)c1cccc(C(C)(C)NC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1
InChIInChI=1S/C20H24N4O2S/c1-12(11-27)13-5-4-6-14(9-13)20(2,3)24-19(26)21-15-7-8-16-17(10-15)23-18(25)22-16/h4-10,12,27H,11H2,1-3H3,(H2,21,24,26)(H2,22,23,25)
InChIKeyIIJBYBHKKFDIDQ-UHFFFAOYSA-N
XLogP3.95
TPSA89.78 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 27235829
1-[2-[3-(1-aminoethyl)phenyl]propan-2-yl]-3-(4-chloro-3-methylphenyl)urea
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2-methyl-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[2-[3-(1-sulfanylpropan-2-yl)phenyl]propan-2-yl]urea?
The IUPAC name of 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[2-[3-(1-sulfanylpropan-2-yl)phenyl]propan-2-yl]urea (CID 89030320) is 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[2-[3-(1-sulfanylpropan-2-yl)phenyl]propan-2-yl]urea.
What is the SMILES notation for 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[2-[3-(1-sulfanylpropan-2-yl)phenyl]propan-2-yl]urea?
The canonical SMILES for 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[2-[3-(1-sulfanylpropan-2-yl)phenyl]propan-2-yl]urea is CC(CS)c1cccc(C(C)(C)NC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1.
What is the InChIKey of 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[2-[3-(1-sulfanylpropan-2-yl)phenyl]propan-2-yl]urea?
The InChIKey is IIJBYBHKKFDIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-12(11-27)13-5-4-6-14(9-13)20(2,3)24-19(26)21-15-7-8-16-17(10-15)23-18(25)22-16/h4-10,12,27H,11H2,1-3H3,(H2,21,24,26)(H2,22,23,25).
What are the key properties of 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[2-[3-(1-sulfanylpropan-2-yl)phenyl]propan-2-yl]urea?
1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[2-[3-(1-sulfanylpropan-2-yl)phenyl]propan-2-yl]urea has a molecular weight of 384.51 g/mol, XLogP of 3.95, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[2-[3-(1-sulfanylpropan-2-yl)phenyl]propan-2-yl]urea is sourced from PubChem (CID 89030320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).