1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-propan-2-ylphenyl)thiourea

C17H18N4OS — CID 2372148

IUPAC1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccccc1NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C17H18N4OS/c1-10(2)12-5-3-4-6-13(12)21-17(23)18-11-7-8-14-15(9-11)20-16(22)19-14/h3-10H,1-2H3,(H2,18,21,23)(H2,19,20,22)
InChIKeyKJOCFTXECAZYIT-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.79
Rot. Bonds3

About 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-propan-2-ylphenyl)thiourea

1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-propan-2-ylphenyl)thiourea (PubChem CID 2372148) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-propan-2-ylphenyl)thiourea
PubChem CID2372148
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccccc1NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C17H18N4OS/c1-10(2)12-5-3-4-6-13(12)21-17(23)18-11-7-8-14-15(9-11)20-16(22)19-14/h3-10H,1-2H3,(H2,18,21,23)(H2,19,20,22)
InChIKeyKJOCFTXECAZYIT-UHFFFAOYSA-N
XLogP3.79
TPSA72.71 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-propan-2-ylphenyl)thiourea (CID 2372148) is 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-propan-2-ylphenyl)thiourea is CC(C)c1ccccc1NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-propan-2-ylphenyl)thiourea?
The InChIKey is KJOCFTXECAZYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-10(2)12-5-3-4-6-13(12)21-17(23)18-11-7-8-14-15(9-11)20-16(22)19-14/h3-10H,1-2H3,(H2,18,21,23)(H2,19,20,22).
What are the key properties of 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-propan-2-ylphenyl)thiourea?
1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-propan-2-ylphenyl)thiourea has a molecular weight of 326.43 g/mol, XLogP of 3.79, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 2372148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).