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

C12H16N4OS — CID 2325961

IUPAC1-butyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
SMILESCCCCNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C12H16N4OS/c1-2-3-6-13-12(18)14-8-4-5-9-10(7-8)16-11(17)15-9/h4-5,7H,2-3,6H2,1H3,(H2,13,14,18)(H2,15,16,17)
InChIKeySEBSURHCBVWNNE-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.94
Rot. Bonds4

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

1-butyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea (PubChem CID 2325961) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-butyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
PubChem CID2325961
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name1-butyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
SMILESCCCCNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C12H16N4OS/c1-2-3-6-13-12(18)14-8-4-5-9-10(7-8)16-11(17)15-9/h4-5,7H,2-3,6H2,1H3,(H2,13,14,18)(H2,15,16,17)
InChIKeySEBSURHCBVWNNE-UHFFFAOYSA-N
XLogP1.94
TPSA72.71 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Ebio
CID 82320
1-Methyl-1H-benzimidazole-2-thiol
CID 1522244
6-Amino-2-mercaptobenzimidazole
CID 2734002
1,3-dihydro-1-(1,2,3,6-tetrahydro-4-pyridinyl)-2H-benzimidazol-2-one
CID 75070
5-Amino-2-hydroxybenzimidazole
CID 66765
1-propyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 1527023
5-amino-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 779710
1-Ethyl-1H-benzimidazole-2-thiol
CID 755555
1-Benzyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
CID 2328600
1-(4-Methylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
CID 3629808
1-(propan-2-yl)-1H-1,3-benzodiazole-2-thiol
CID 720070
1-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 590540

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The IUPAC name of 1-butyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea (CID 2325961) is 1-butyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea.
What is the SMILES notation for 1-butyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The canonical SMILES for 1-butyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea is CCCCNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 1-butyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The InChIKey is SEBSURHCBVWNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-2-3-6-13-12(18)14-8-4-5-9-10(7-8)16-11(17)15-9/h4-5,7H,2-3,6H2,1H3,(H2,13,14,18)(H2,15,16,17).
What are the key properties of 1-butyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
1-butyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea has a molecular weight of 264.35 g/mol, XLogP of 1.94, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea is sourced from PubChem (CID 2325961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).