3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(thian-4-yl)urea

C16H24ClN3OS2 — CID 11280248

IUPAC3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(thian-4-yl)urea
SMILESCC1CCC(N(C(=O)Nc2ncc(Cl)s2)C2CCSCC2)CC1
InChIInChI=1S/C16H24ClN3OS2/c1-11-2-4-12(5-3-11)20(13-6-8-22-9-7-13)16(21)19-15-18-10-14(17)23-15/h10-13H,2-9H2,1H3,(H,18,19,21)
InChIKeyCGBGOGXGTPHTLD-UHFFFAOYSA-N
MW373.98 g/mol
LogP5.10
Rot. Bonds3

About 3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(thian-4-yl)urea

3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(thian-4-yl)urea (PubChem CID 11280248) has the molecular formula C16H24ClN3OS2 and a molecular weight of 373.98 g/mol. Its IUPAC name is 3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(thian-4-yl)urea.

Molecular Properties

Compound Name3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(thian-4-yl)urea
PubChem CID11280248
Molecular FormulaC16H24ClN3OS2
Molecular Weight373.98 g/mol
Exact Mass373.10
IUPAC Name3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(thian-4-yl)urea
SMILESCC1CCC(N(C(=O)Nc2ncc(Cl)s2)C2CCSCC2)CC1
InChIInChI=1S/C16H24ClN3OS2/c1-11-2-4-12(5-3-11)20(13-6-8-22-9-7-13)16(21)19-15-18-10-14(17)23-15/h10-13H,2-9H2,1H3,(H,18,19,21)
InChIKeyCGBGOGXGTPHTLD-UHFFFAOYSA-N
XLogP5.10
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.98
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(thian-4-yl)urea?
The IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(thian-4-yl)urea (CID 11280248) is 3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(thian-4-yl)urea.
What is the SMILES notation for 3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(thian-4-yl)urea?
The canonical SMILES for 3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(thian-4-yl)urea is CC1CCC(N(C(=O)Nc2ncc(Cl)s2)C2CCSCC2)CC1.
What is the InChIKey of 3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(thian-4-yl)urea?
The InChIKey is CGBGOGXGTPHTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3OS2/c1-11-2-4-12(5-3-11)20(13-6-8-22-9-7-13)16(21)19-15-18-10-14(17)23-15/h10-13H,2-9H2,1H3,(H,18,19,21).
What are the key properties of 3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(thian-4-yl)urea?
3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(thian-4-yl)urea has a molecular weight of 373.98 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(thian-4-yl)urea is sourced from PubChem (CID 11280248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).