1,1-dicyclohexyl-3-(5-pentylsulfanyl-1,3-thiazol-2-yl)urea

C21H35N3OS2 — CID 87192872

IUPAC1,1-dicyclohexyl-3-(5-pentylsulfanyl-1,3-thiazol-2-yl)urea
SMILESCCCCCSc1cnc(NC(=O)N(C2CCCCC2)C2CCCCC2)s1
InChIInChI=1S/C21H35N3OS2/c1-2-3-10-15-26-19-16-22-20(27-19)23-21(25)24(17-11-6-4-7-12-17)18-13-8-5-9-14-18/h16-18H,2-15H2,1H3,(H,22,23,25)
InChIKeyWRUIWLDYVWWUDG-UHFFFAOYSA-N
MW409.67 g/mol
LogP6.92
Rot. Bonds8

About 1,1-dicyclohexyl-3-(5-pentylsulfanyl-1,3-thiazol-2-yl)urea

1,1-dicyclohexyl-3-(5-pentylsulfanyl-1,3-thiazol-2-yl)urea (PubChem CID 87192872) has the molecular formula C21H35N3OS2 and a molecular weight of 409.67 g/mol. Its IUPAC name is 1,1-dicyclohexyl-3-(5-pentylsulfanyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1,1-dicyclohexyl-3-(5-pentylsulfanyl-1,3-thiazol-2-yl)urea
PubChem CID87192872
Molecular FormulaC21H35N3OS2
Molecular Weight409.67 g/mol
Exact Mass409.22
IUPAC Name1,1-dicyclohexyl-3-(5-pentylsulfanyl-1,3-thiazol-2-yl)urea
SMILESCCCCCSc1cnc(NC(=O)N(C2CCCCC2)C2CCCCC2)s1
InChIInChI=1S/C21H35N3OS2/c1-2-3-10-15-26-19-16-22-20(27-19)23-21(25)24(17-11-6-4-7-12-17)18-13-8-5-9-14-18/h16-18H,2-15H2,1H3,(H,22,23,25)
InChIKeyWRUIWLDYVWWUDG-UHFFFAOYSA-N
XLogP6.92
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.67
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dicyclohexyl-3-(5-pentylsulfanyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1,1-dicyclohexyl-3-(5-pentylsulfanyl-1,3-thiazol-2-yl)urea (CID 87192872) is 1,1-dicyclohexyl-3-(5-pentylsulfanyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1,1-dicyclohexyl-3-(5-pentylsulfanyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1,1-dicyclohexyl-3-(5-pentylsulfanyl-1,3-thiazol-2-yl)urea is CCCCCSc1cnc(NC(=O)N(C2CCCCC2)C2CCCCC2)s1.
What is the InChIKey of 1,1-dicyclohexyl-3-(5-pentylsulfanyl-1,3-thiazol-2-yl)urea?
The InChIKey is WRUIWLDYVWWUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3OS2/c1-2-3-10-15-26-19-16-22-20(27-19)23-21(25)24(17-11-6-4-7-12-17)18-13-8-5-9-14-18/h16-18H,2-15H2,1H3,(H,22,23,25).
What are the key properties of 1,1-dicyclohexyl-3-(5-pentylsulfanyl-1,3-thiazol-2-yl)urea?
1,1-dicyclohexyl-3-(5-pentylsulfanyl-1,3-thiazol-2-yl)urea has a molecular weight of 409.67 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dicyclohexyl-3-(5-pentylsulfanyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 87192872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).