1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea

C15H13ClF3N3OS — CID 78892945

IUPAC1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1nc(C(F)(F)F)cs1)N(Cc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C15H13ClF3N3OS/c16-10-3-1-9(2-4-10)7-22(11-5-6-11)14(23)21-13-20-12(8-24-13)15(17,18)19/h1-4,8,11H,5-7H2,(H,20,21,23)
InChIKeyDMLMNHZNKCYQNR-UHFFFAOYSA-N
MW375.80 g/mol
LogP5.01
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea

1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea (PubChem CID 78892945) has the molecular formula C15H13ClF3N3OS and a molecular weight of 375.80 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
PubChem CID78892945
Molecular FormulaC15H13ClF3N3OS
Molecular Weight375.80 g/mol
Exact Mass375.04
IUPAC Name1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1nc(C(F)(F)F)cs1)N(Cc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C15H13ClF3N3OS/c16-10-3-1-9(2-4-10)7-22(11-5-6-11)14(23)21-13-20-12(8-24-13)15(17,18)19/h1-4,8,11H,5-7H2,(H,20,21,23)
InChIKeyDMLMNHZNKCYQNR-UHFFFAOYSA-N
XLogP5.01
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.80
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-Chlorophenyl)-N-2-propen-1-yl-2-thiazolamine
CID 2131650
N-[4-(4-Chloro-phenyl)-thiazol-2-yl]-N-methyl-acetamide
CID 650025
4-(4-chlorophenyl)-N-methyl-1,3-thiazol-2-amine
CID 650510
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(diethylamino)acetamide
CID 1477251
N-[4-(4-chloro-3-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 155547658
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N'-cyclohexylurea
CID 898415
2-(2-Chloro-6-fluorophenyl)-3-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
CID 16728002
1-[4-[1-Amino-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3-(cyclohexylmethyl)urea
CID 49786838
1-[4-[1-Amino-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-phenylethyl)urea
CID 49790676
N-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-amine
CID 402136
1-[(3-Chlorophenyl)methyl]-3-(4-cyclopentyl-1,3-thiazol-2-yl)urea
CID 44359491
1-(4-Tert-butyl-1,3-thiazol-2-yl)-3-[(3-chlorophenyl)methyl]urea
CID 44359493

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea (CID 78892945) is 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea is O=C(Nc1nc(C(F)(F)F)cs1)N(Cc1ccc(Cl)cc1)C1CC1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is DMLMNHZNKCYQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3OS/c16-10-3-1-9(2-4-10)7-22(11-5-6-11)14(23)21-13-20-12(8-24-13)15(17,18)19/h1-4,8,11H,5-7H2,(H,20,21,23).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 375.80 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 78892945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).