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

C13H18F3N3O2S — CID 111455786

IUPAC1-[(1-hydroxycyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
SMILESO=C(NCc1nc(C(F)(F)F)cs1)NCC1(O)CCCCC1
InChIInChI=1S/C13H18F3N3O2S/c14-13(15,16)9-7-22-10(19-9)6-17-11(20)18-8-12(21)4-2-1-3-5-12/h7,21H,1-6,8H2,(H2,17,18,20)
InChIKeyYCLXWJZIGWYUJZ-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.66
Rot. Bonds4

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

1-[(1-hydroxycyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea (PubChem CID 111455786) has the molecular formula C13H18F3N3O2S and a molecular weight of 337.37 g/mol. Its IUPAC name is 1-[(1-hydroxycyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(1-hydroxycyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
PubChem CID111455786
Molecular FormulaC13H18F3N3O2S
Molecular Weight337.37 g/mol
Exact Mass337.11
IUPAC Name1-[(1-hydroxycyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
SMILESO=C(NCc1nc(C(F)(F)F)cs1)NCC1(O)CCCCC1
InChIInChI=1S/C13H18F3N3O2S/c14-13(15,16)9-7-22-10(19-9)6-17-11(20)18-8-12(21)4-2-1-3-5-12/h7,21H,1-6,8H2,(H2,17,18,20)
InChIKeyYCLXWJZIGWYUJZ-UHFFFAOYSA-N
XLogP2.66
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 111104396
1-amino-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxamide
CID 119328993
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 111104385
1-(3-ethyl-2-hydroxypentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
CID 111450720
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111426824
2-methyl-3-oxo-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]propanoic acid
CID 122065646
1-(5-fluoro-2-pyridinyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
CID 86800062
1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111426894
(4aS,7aR)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 129397123
(4aS,7aS)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 129397121
1-(1,3-dimethylpyrazol-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
CID 126784097
N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-3-carboxamide
CID 119793176

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The IUPAC name of 1-[(1-hydroxycyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea (CID 111455786) is 1-[(1-hydroxycyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea.
What is the SMILES notation for 1-[(1-hydroxycyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The canonical SMILES for 1-[(1-hydroxycyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea is O=C(NCc1nc(C(F)(F)F)cs1)NCC1(O)CCCCC1.
What is the InChIKey of 1-[(1-hydroxycyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The InChIKey is YCLXWJZIGWYUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2S/c14-13(15,16)9-7-22-10(19-9)6-17-11(20)18-8-12(21)4-2-1-3-5-12/h7,21H,1-6,8H2,(H2,17,18,20).
What are the key properties of 1-[(1-hydroxycyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
1-[(1-hydroxycyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea has a molecular weight of 337.37 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea is sourced from PubChem (CID 111455786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).