1-(4-methylpentyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea

C11H16F3N3OS — CID 78874958

IUPAC1-(4-methylpentyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
SMILESCC(C)CCCNC(=O)Nc1nc(C(F)(F)F)cs1
InChIInChI=1S/C11H16F3N3OS/c1-7(2)4-3-5-15-9(18)17-10-16-8(6-19-10)11(12,13)14/h6-7H,3-5H2,1-2H3,(H2,15,16,17,18)
InChIKeyJLMSIKNOXOBXEI-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.72
Rot. Bonds5

About 1-(4-methylpentyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea

1-(4-methylpentyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea (PubChem CID 78874958) has the molecular formula C11H16F3N3OS and a molecular weight of 295.33 g/mol. Its IUPAC name is 1-(4-methylpentyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-methylpentyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
PubChem CID78874958
Molecular FormulaC11H16F3N3OS
Molecular Weight295.33 g/mol
Exact Mass295.10
IUPAC Name1-(4-methylpentyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
SMILESCC(C)CCCNC(=O)Nc1nc(C(F)(F)F)cs1
InChIInChI=1S/C11H16F3N3OS/c1-7(2)4-3-5-15-9(18)17-10-16-8(6-19-10)11(12,13)14/h6-7H,3-5H2,1-2H3,(H2,15,16,17,18)
InChIKeyJLMSIKNOXOBXEI-UHFFFAOYSA-N
XLogP3.72
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methylpentyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(4-methylpentyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea (CID 78874958) is 1-(4-methylpentyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(4-methylpentyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(4-methylpentyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea is CC(C)CCCNC(=O)Nc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-(4-methylpentyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is JLMSIKNOXOBXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3OS/c1-7(2)4-3-5-15-9(18)17-10-16-8(6-19-10)11(12,13)14/h6-7H,3-5H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 1-(4-methylpentyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
1-(4-methylpentyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 295.33 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 78874958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).