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

C16H16N4OS — CID 2372137

IUPAC1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-phenylethyl)thiourea
SMILESO=c1[nH]c2ccc(NC(=S)NCCc3ccccc3)cc2[nH]1
InChIInChI=1S/C16H16N4OS/c21-15-19-13-7-6-12(10-14(13)20-15)18-16(22)17-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,17,18,22)(H2,19,20,21)
InChIKeyFGVJKFJYZJAFTE-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.39
Rot. Bonds4

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

1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-phenylethyl)thiourea (PubChem CID 2372137) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-phenylethyl)thiourea
PubChem CID2372137
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-phenylethyl)thiourea
SMILESO=c1[nH]c2ccc(NC(=S)NCCc3ccccc3)cc2[nH]1
InChIInChI=1S/C16H16N4OS/c21-15-19-13-7-6-12(10-14(13)20-15)18-16(22)17-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,17,18,22)(H2,19,20,21)
InChIKeyFGVJKFJYZJAFTE-UHFFFAOYSA-N
XLogP2.39
TPSA72.71 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.39
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-phenylethyl)thiourea?
The IUPAC name of 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-phenylethyl)thiourea (CID 2372137) is 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-phenylethyl)thiourea is O=c1[nH]c2ccc(NC(=S)NCCc3ccccc3)cc2[nH]1.
What is the InChIKey of 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-phenylethyl)thiourea?
The InChIKey is FGVJKFJYZJAFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c21-15-19-13-7-6-12(10-14(13)20-15)18-16(22)17-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,17,18,22)(H2,19,20,21).
What are the key properties of 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-phenylethyl)thiourea?
1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-phenylethyl)thiourea has a molecular weight of 312.40 g/mol, XLogP of 2.39, 4 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-phenylethyl)thiourea is sourced from PubChem (CID 2372137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).