1-cyclohexyl-3-(5-sulfanyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]urea

C17H24F3N3OS2 — CID 141119429

IUPAC1-cyclohexyl-3-(5-sulfanyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(Nc1ncc(S)s1)N(C1CCCCC1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C17H24F3N3OS2/c18-17(19,20)11-6-8-13(9-7-11)23(12-4-2-1-3-5-12)16(24)22-15-21-10-14(25)26-15/h10-13,25H,1-9H2,(H,21,22,24)
InChIKeyMJDUIDMGLFVBMT-UHFFFAOYSA-N
MW407.53 g/mol
LogP5.72
Rot. Bonds3

About 1-cyclohexyl-3-(5-sulfanyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]urea

1-cyclohexyl-3-(5-sulfanyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]urea (PubChem CID 141119429) has the molecular formula C17H24F3N3OS2 and a molecular weight of 407.53 g/mol. Its IUPAC name is 1-cyclohexyl-3-(5-sulfanyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-(5-sulfanyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]urea
PubChem CID141119429
Molecular FormulaC17H24F3N3OS2
Molecular Weight407.53 g/mol
Exact Mass407.13
IUPAC Name1-cyclohexyl-3-(5-sulfanyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(Nc1ncc(S)s1)N(C1CCCCC1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C17H24F3N3OS2/c18-17(19,20)11-6-8-13(9-7-11)23(12-4-2-1-3-5-12)16(24)22-15-21-10-14(25)26-15/h10-13,25H,1-9H2,(H,21,22,24)
InChIKeyMJDUIDMGLFVBMT-UHFFFAOYSA-N
XLogP5.72
TPSA45.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.53
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(5-sulfanyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-cyclohexyl-3-(5-sulfanyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]urea (CID 141119429) is 1-cyclohexyl-3-(5-sulfanyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-(5-sulfanyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-cyclohexyl-3-(5-sulfanyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]urea is O=C(Nc1ncc(S)s1)N(C1CCCCC1)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-cyclohexyl-3-(5-sulfanyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is MJDUIDMGLFVBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3OS2/c18-17(19,20)11-6-8-13(9-7-11)23(12-4-2-1-3-5-12)16(24)22-15-21-10-14(25)26-15/h10-13,25H,1-9H2,(H,21,22,24).
What are the key properties of 1-cyclohexyl-3-(5-sulfanyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]urea?
1-cyclohexyl-3-(5-sulfanyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 407.53 g/mol, XLogP of 5.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(5-sulfanyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 141119429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).