1-cyclohexyl-1-(4,4-difluorocyclohexyl)-3-(5-sulfanyl-1,3-thiazol-2-yl)urea

C16H23F2N3OS2 — CID 141119421

IUPAC1-cyclohexyl-1-(4,4-difluorocyclohexyl)-3-(5-sulfanyl-1,3-thiazol-2-yl)urea
SMILESO=C(Nc1ncc(S)s1)N(C1CCCCC1)C1CCC(F)(F)CC1
InChIInChI=1S/C16H23F2N3OS2/c17-16(18)8-6-12(7-9-16)21(11-4-2-1-3-5-11)15(22)20-14-19-10-13(23)24-14/h10-12,23H,1-9H2,(H,19,20,22)
InChIKeyFATFIZCPVSASLX-UHFFFAOYSA-N
MW375.51 g/mol
LogP5.18
Rot. Bonds3

About 1-cyclohexyl-1-(4,4-difluorocyclohexyl)-3-(5-sulfanyl-1,3-thiazol-2-yl)urea

1-cyclohexyl-1-(4,4-difluorocyclohexyl)-3-(5-sulfanyl-1,3-thiazol-2-yl)urea (PubChem CID 141119421) has the molecular formula C16H23F2N3OS2 and a molecular weight of 375.51 g/mol. Its IUPAC name is 1-cyclohexyl-1-(4,4-difluorocyclohexyl)-3-(5-sulfanyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-cyclohexyl-1-(4,4-difluorocyclohexyl)-3-(5-sulfanyl-1,3-thiazol-2-yl)urea
PubChem CID141119421
Molecular FormulaC16H23F2N3OS2
Molecular Weight375.51 g/mol
Exact Mass375.13
IUPAC Name1-cyclohexyl-1-(4,4-difluorocyclohexyl)-3-(5-sulfanyl-1,3-thiazol-2-yl)urea
SMILESO=C(Nc1ncc(S)s1)N(C1CCCCC1)C1CCC(F)(F)CC1
InChIInChI=1S/C16H23F2N3OS2/c17-16(18)8-6-12(7-9-16)21(11-4-2-1-3-5-11)15(22)20-14-19-10-13(23)24-14/h10-12,23H,1-9H2,(H,19,20,22)
InChIKeyFATFIZCPVSASLX-UHFFFAOYSA-N
XLogP5.18
TPSA45.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.18
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-1-(4,4-difluorocyclohexyl)-3-(5-sulfanyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-cyclohexyl-1-(4,4-difluorocyclohexyl)-3-(5-sulfanyl-1,3-thiazol-2-yl)urea (CID 141119421) is 1-cyclohexyl-1-(4,4-difluorocyclohexyl)-3-(5-sulfanyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-cyclohexyl-1-(4,4-difluorocyclohexyl)-3-(5-sulfanyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-cyclohexyl-1-(4,4-difluorocyclohexyl)-3-(5-sulfanyl-1,3-thiazol-2-yl)urea is O=C(Nc1ncc(S)s1)N(C1CCCCC1)C1CCC(F)(F)CC1.
What is the InChIKey of 1-cyclohexyl-1-(4,4-difluorocyclohexyl)-3-(5-sulfanyl-1,3-thiazol-2-yl)urea?
The InChIKey is FATFIZCPVSASLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3OS2/c17-16(18)8-6-12(7-9-16)21(11-4-2-1-3-5-11)15(22)20-14-19-10-13(23)24-14/h10-12,23H,1-9H2,(H,19,20,22).
What are the key properties of 1-cyclohexyl-1-(4,4-difluorocyclohexyl)-3-(5-sulfanyl-1,3-thiazol-2-yl)urea?
1-cyclohexyl-1-(4,4-difluorocyclohexyl)-3-(5-sulfanyl-1,3-thiazol-2-yl)urea has a molecular weight of 375.51 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-(4,4-difluorocyclohexyl)-3-(5-sulfanyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 141119421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).