1-[4-(benzimidazol-1-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea

C16H12N6OS — CID 130424438

IUPAC1-[4-(benzimidazol-1-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1ccc(-n2cnc3ccccc32)cc1)Nc1nncs1
InChIInChI=1S/C16H12N6OS/c23-15(20-16-21-18-10-24-16)19-11-5-7-12(8-6-11)22-9-17-13-3-1-2-4-14(13)22/h1-10H,(H2,19,20,21,23)
InChIKeySALSSGRWTUSRJX-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.52
Rot. Bonds3

About 1-[4-(benzimidazol-1-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea

1-[4-(benzimidazol-1-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea (PubChem CID 130424438) has the molecular formula C16H12N6OS and a molecular weight of 336.38 g/mol. Its IUPAC name is 1-[4-(benzimidazol-1-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[4-(benzimidazol-1-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea
PubChem CID130424438
Molecular FormulaC16H12N6OS
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Name1-[4-(benzimidazol-1-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1ccc(-n2cnc3ccccc32)cc1)Nc1nncs1
InChIInChI=1S/C16H12N6OS/c23-15(20-16-21-18-10-24-16)19-11-5-7-12(8-6-11)22-9-17-13-3-1-2-4-14(13)22/h1-10H,(H2,19,20,21,23)
InChIKeySALSSGRWTUSRJX-UHFFFAOYSA-N
XLogP3.52
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzimidazol-1-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[4-(benzimidazol-1-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea (CID 130424438) is 1-[4-(benzimidazol-1-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[4-(benzimidazol-1-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[4-(benzimidazol-1-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea is O=C(Nc1ccc(-n2cnc3ccccc32)cc1)Nc1nncs1.
What is the InChIKey of 1-[4-(benzimidazol-1-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The InChIKey is SALSSGRWTUSRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6OS/c23-15(20-16-21-18-10-24-16)19-11-5-7-12(8-6-11)22-9-17-13-3-1-2-4-14(13)22/h1-10H,(H2,19,20,21,23).
What are the key properties of 1-[4-(benzimidazol-1-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea?
1-[4-(benzimidazol-1-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea has a molecular weight of 336.38 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzimidazol-1-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 130424438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).