3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea

C15H16ClN5OS — CID 75375789

IUPAC3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
SMILESCC(NC(=O)N(C)Cc1nccs1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C15H16ClN5OS/c1-9(14-19-11-4-3-10(16)7-12(11)20-14)18-15(22)21(2)8-13-17-5-6-23-13/h3-7,9H,8H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyOZCLSQLORMQWMS-UHFFFAOYSA-N
MW349.85 g/mol
LogP3.58
Rot. Bonds4

About 3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea

3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea (PubChem CID 75375789) has the molecular formula C15H16ClN5OS and a molecular weight of 349.85 g/mol. Its IUPAC name is 3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
PubChem CID75375789
Molecular FormulaC15H16ClN5OS
Molecular Weight349.85 g/mol
Exact Mass349.08
IUPAC Name3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
SMILESCC(NC(=O)N(C)Cc1nccs1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C15H16ClN5OS/c1-9(14-19-11-4-3-10(16)7-12(11)20-14)18-15(22)21(2)8-13-17-5-6-23-13/h3-7,9H,8H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyOZCLSQLORMQWMS-UHFFFAOYSA-N
XLogP3.58
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.85
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The IUPAC name of 3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea (CID 75375789) is 3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea.
What is the SMILES notation for 3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The canonical SMILES for 3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea is CC(NC(=O)N(C)Cc1nccs1)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The InChIKey is OZCLSQLORMQWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5OS/c1-9(14-19-11-4-3-10(16)7-12(11)20-14)18-15(22)21(2)8-13-17-5-6-23-13/h3-7,9H,8H2,1-2H3,(H,18,22)(H,19,20).
What are the key properties of 3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea has a molecular weight of 349.85 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea is sourced from PubChem (CID 75375789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).