1-[(1R,2S)-2-hydroxycyclohexyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]urea

C13H18F3N3O2S — CID 96566062

IUPAC1-[(1R,2S)-2-hydroxycyclohexyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]urea
SMILESO=C(NCCc1nc(C(F)(F)F)cs1)N[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C13H18F3N3O2S/c14-13(15,16)10-7-22-11(19-10)5-6-17-12(21)18-8-3-1-2-4-9(8)20/h7-9,20H,1-6H2,(H2,17,18,21)/t8-,9+/m1/s1
InChIKeyWTWSOWCMZZUZIV-BDAKNGLRSA-N
MW337.37 g/mol
LogP2.31
Rot. Bonds4

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

1-[(1R,2S)-2-hydroxycyclohexyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]urea (PubChem CID 96566062) has the molecular formula C13H18F3N3O2S and a molecular weight of 337.37 g/mol. Its IUPAC name is 1-[(1R,2S)-2-hydroxycyclohexyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-hydroxycyclohexyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]urea
PubChem CID96566062
Molecular FormulaC13H18F3N3O2S
Molecular Weight337.37 g/mol
Exact Mass337.11
IUPAC Name1-[(1R,2S)-2-hydroxycyclohexyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]urea
SMILESO=C(NCCc1nc(C(F)(F)F)cs1)N[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C13H18F3N3O2S/c14-13(15,16)10-7-22-11(19-10)5-6-17-12(21)18-8-3-1-2-4-9(8)20/h7-9,20H,1-6H2,(H2,17,18,21)/t8-,9+/m1/s1
InChIKeyWTWSOWCMZZUZIV-BDAKNGLRSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-hydroxycyclohexyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]urea?
The IUPAC name of 1-[(1R,2S)-2-hydroxycyclohexyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]urea (CID 96566062) is 1-[(1R,2S)-2-hydroxycyclohexyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-hydroxycyclohexyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]urea?
The canonical SMILES for 1-[(1R,2S)-2-hydroxycyclohexyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]urea is O=C(NCCc1nc(C(F)(F)F)cs1)N[C@@H]1CCCC[C@@H]1O.
What is the InChIKey of 1-[(1R,2S)-2-hydroxycyclohexyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]urea?
The InChIKey is WTWSOWCMZZUZIV-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H18F3N3O2S/c14-13(15,16)10-7-22-11(19-10)5-6-17-12(21)18-8-3-1-2-4-9(8)20/h7-9,20H,1-6H2,(H2,17,18,21)/t8-,9+/m1/s1.
What are the key properties of 1-[(1R,2S)-2-hydroxycyclohexyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]urea?
1-[(1R,2S)-2-hydroxycyclohexyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]urea has a molecular weight of 337.37 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-hydroxycyclohexyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]urea is sourced from PubChem (CID 96566062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).