3-(5-chloro-1,3-thiazol-2-yl)-1,1-dicyclohexylurea

C16H24ClN3OS — CID 11267851

IUPAC3-(5-chloro-1,3-thiazol-2-yl)-1,1-dicyclohexylurea
SMILESO=C(Nc1ncc(Cl)s1)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H24ClN3OS/c17-14-11-18-15(22-14)19-16(21)20(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h11-13H,1-10H2,(H,18,19,21)
InChIKeyQHASMBBHKRPFJJ-UHFFFAOYSA-N
MW341.91 g/mol
LogP5.30
Rot. Bonds3

About 3-(5-chloro-1,3-thiazol-2-yl)-1,1-dicyclohexylurea

3-(5-chloro-1,3-thiazol-2-yl)-1,1-dicyclohexylurea (PubChem CID 11267851) has the molecular formula C16H24ClN3OS and a molecular weight of 341.91 g/mol. Its IUPAC name is 3-(5-chloro-1,3-thiazol-2-yl)-1,1-dicyclohexylurea.

Molecular Properties

Compound Name3-(5-chloro-1,3-thiazol-2-yl)-1,1-dicyclohexylurea
PubChem CID11267851
Molecular FormulaC16H24ClN3OS
Molecular Weight341.91 g/mol
Exact Mass341.13
IUPAC Name3-(5-chloro-1,3-thiazol-2-yl)-1,1-dicyclohexylurea
SMILESO=C(Nc1ncc(Cl)s1)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H24ClN3OS/c17-14-11-18-15(22-14)19-16(21)20(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h11-13H,1-10H2,(H,18,19,21)
InChIKeyQHASMBBHKRPFJJ-UHFFFAOYSA-N
XLogP5.30
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.91
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-1,1-dicyclohexylurea?
The IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-1,1-dicyclohexylurea (CID 11267851) is 3-(5-chloro-1,3-thiazol-2-yl)-1,1-dicyclohexylurea.
What is the SMILES notation for 3-(5-chloro-1,3-thiazol-2-yl)-1,1-dicyclohexylurea?
The canonical SMILES for 3-(5-chloro-1,3-thiazol-2-yl)-1,1-dicyclohexylurea is O=C(Nc1ncc(Cl)s1)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 3-(5-chloro-1,3-thiazol-2-yl)-1,1-dicyclohexylurea?
The InChIKey is QHASMBBHKRPFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3OS/c17-14-11-18-15(22-14)19-16(21)20(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h11-13H,1-10H2,(H,18,19,21).
What are the key properties of 3-(5-chloro-1,3-thiazol-2-yl)-1,1-dicyclohexylurea?
3-(5-chloro-1,3-thiazol-2-yl)-1,1-dicyclohexylurea has a molecular weight of 341.91 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-thiazol-2-yl)-1,1-dicyclohexylurea is sourced from PubChem (CID 11267851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).