1-(1,3-thiazol-2-yl)-3-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea

C12H14F3N5O2S — CID 94030728

IUPAC1-(1,3-thiazol-2-yl)-3-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
SMILESCn1ccnc1[C@@](O)(CCNC(=O)Nc1nccs1)C(F)(F)F
InChIInChI=1S/C12H14F3N5O2S/c1-20-6-4-16-8(20)11(22,12(13,14)15)2-3-17-9(21)19-10-18-5-7-23-10/h4-7,22H,2-3H2,1H3,(H2,17,18,19,21)/t11-/m0/s1
InChIKeyGGVCCWYZAJTYQS-NSHDSACASA-N
MW349.34 g/mol
LogP1.84
Rot. Bonds5

About 1-(1,3-thiazol-2-yl)-3-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea

1-(1,3-thiazol-2-yl)-3-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (PubChem CID 94030728) has the molecular formula C12H14F3N5O2S and a molecular weight of 349.34 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-yl)-3-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.

Molecular Properties

Compound Name1-(1,3-thiazol-2-yl)-3-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
PubChem CID94030728
Molecular FormulaC12H14F3N5O2S
Molecular Weight349.34 g/mol
Exact Mass349.08
IUPAC Name1-(1,3-thiazol-2-yl)-3-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
SMILESCn1ccnc1[C@@](O)(CCNC(=O)Nc1nccs1)C(F)(F)F
InChIInChI=1S/C12H14F3N5O2S/c1-20-6-4-16-8(20)11(22,12(13,14)15)2-3-17-9(21)19-10-18-5-7-23-10/h4-7,22H,2-3H2,1H3,(H2,17,18,19,21)/t11-/m0/s1
InChIKeyGGVCCWYZAJTYQS-NSHDSACASA-N
XLogP1.84
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-2-yl)-3-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The IUPAC name of 1-(1,3-thiazol-2-yl)-3-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (CID 94030728) is 1-(1,3-thiazol-2-yl)-3-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.
What is the SMILES notation for 1-(1,3-thiazol-2-yl)-3-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The canonical SMILES for 1-(1,3-thiazol-2-yl)-3-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is Cn1ccnc1[C@@](O)(CCNC(=O)Nc1nccs1)C(F)(F)F.
What is the InChIKey of 1-(1,3-thiazol-2-yl)-3-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The InChIKey is GGVCCWYZAJTYQS-NSHDSACASA-N. The full InChI is InChI=1S/C12H14F3N5O2S/c1-20-6-4-16-8(20)11(22,12(13,14)15)2-3-17-9(21)19-10-18-5-7-23-10/h4-7,22H,2-3H2,1H3,(H2,17,18,19,21)/t11-/m0/s1.
What are the key properties of 1-(1,3-thiazol-2-yl)-3-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
1-(1,3-thiazol-2-yl)-3-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea has a molecular weight of 349.34 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-2-yl)-3-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is sourced from PubChem (CID 94030728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).