1-[(2S)-2,3-dihydroxypropyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,3,3-trifluoropropyl)urea

C12H18F3N3O3S — CID 71858509

IUPAC1-[(2S)-2,3-dihydroxypropyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,3,3-trifluoropropyl)urea
SMILESCc1nc(NC(=O)N(CCC(F)(F)F)C[C@H](O)CO)sc1C
InChIInChI=1S/C12H18F3N3O3S/c1-7-8(2)22-10(16-7)17-11(21)18(5-9(20)6-19)4-3-12(13,14)15/h9,19-20H,3-6H2,1-2H3,(H,16,17,21)/t9-/m0/s1
InChIKeyWMSARASHJIBGTA-VIFPVBQESA-N
MW341.36 g/mol
LogP1.90
Rot. Bonds6

About 1-[(2S)-2,3-dihydroxypropyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,3,3-trifluoropropyl)urea

1-[(2S)-2,3-dihydroxypropyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 71858509) has the molecular formula C12H18F3N3O3S and a molecular weight of 341.36 g/mol. Its IUPAC name is 1-[(2S)-2,3-dihydroxypropyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-[(2S)-2,3-dihydroxypropyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,3,3-trifluoropropyl)urea
PubChem CID71858509
Molecular FormulaC12H18F3N3O3S
Molecular Weight341.36 g/mol
Exact Mass341.10
IUPAC Name1-[(2S)-2,3-dihydroxypropyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,3,3-trifluoropropyl)urea
SMILESCc1nc(NC(=O)N(CCC(F)(F)F)C[C@H](O)CO)sc1C
InChIInChI=1S/C12H18F3N3O3S/c1-7-8(2)22-10(16-7)17-11(21)18(5-9(20)6-19)4-3-12(13,14)15/h9,19-20H,3-6H2,1-2H3,(H,16,17,21)/t9-/m0/s1
InChIKeyWMSARASHJIBGTA-VIFPVBQESA-N
XLogP1.90
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,3-dihydroxypropyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-[(2S)-2,3-dihydroxypropyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,3,3-trifluoropropyl)urea (CID 71858509) is 1-[(2S)-2,3-dihydroxypropyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-[(2S)-2,3-dihydroxypropyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-[(2S)-2,3-dihydroxypropyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,3,3-trifluoropropyl)urea is Cc1nc(NC(=O)N(CCC(F)(F)F)C[C@H](O)CO)sc1C.
What is the InChIKey of 1-[(2S)-2,3-dihydroxypropyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is WMSARASHJIBGTA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18F3N3O3S/c1-7-8(2)22-10(16-7)17-11(21)18(5-9(20)6-19)4-3-12(13,14)15/h9,19-20H,3-6H2,1-2H3,(H,16,17,21)/t9-/m0/s1.
What are the key properties of 1-[(2S)-2,3-dihydroxypropyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,3,3-trifluoropropyl)urea?
1-[(2S)-2,3-dihydroxypropyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 341.36 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,3-dihydroxypropyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 71858509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).