1-methyl-1-(1,3-thiazol-2-ylmethyl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea

C9H12F3N3OS — CID 164642240

IUPAC1-methyl-1-(1,3-thiazol-2-ylmethyl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea
SMILESC[C@H](NC(=O)N(C)Cc1nccs1)C(F)(F)F
InChIInChI=1S/C9H12F3N3OS/c1-6(9(10,11)12)14-8(16)15(2)5-7-13-3-4-17-7/h3-4,6H,5H2,1-2H3,(H,14,16)/t6-/m0/s1
InChIKeyYHBXQPDHKURUGR-LURJTMIESA-N
MW267.28 g/mol
LogP2.24
Rot. Bonds3

About 1-methyl-1-(1,3-thiazol-2-ylmethyl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea

1-methyl-1-(1,3-thiazol-2-ylmethyl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea (PubChem CID 164642240) has the molecular formula C9H12F3N3OS and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-methyl-1-(1,3-thiazol-2-ylmethyl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea.

Molecular Properties

Compound Name1-methyl-1-(1,3-thiazol-2-ylmethyl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea
PubChem CID164642240
Molecular FormulaC9H12F3N3OS
Molecular Weight267.28 g/mol
Exact Mass267.07
IUPAC Name1-methyl-1-(1,3-thiazol-2-ylmethyl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea
SMILESC[C@H](NC(=O)N(C)Cc1nccs1)C(F)(F)F
InChIInChI=1S/C9H12F3N3OS/c1-6(9(10,11)12)14-8(16)15(2)5-7-13-3-4-17-7/h3-4,6H,5H2,1-2H3,(H,14,16)/t6-/m0/s1
InChIKeyYHBXQPDHKURUGR-LURJTMIESA-N
XLogP2.24
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-1-(1,3-thiazol-2-ylmethyl)-3-(1,1,1-trifluoropropan-2-yl)urea
CID 131891024
N-[4-[(1R)-1-[[methyl(1,3-thiazol-2-ylmethyl)carbamoyl]amino]ethyl]phenyl]propanamide
CID 95968967
1-methyl-3-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea
CID 95969174
3-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 95969271
3-[(1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 95969272
3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 125438329
2-[methyl(1,3-thiazol-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 75386183
1-amino-N-methyl-N-(1,3-thiazol-2-ylmethyl)cyclopropane-1-carboxamide
CID 119891584
N-methyl-N-(1,3-thiazol-2-ylmethyl)prop-2-ynamide
CID 130614901
3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 75375789
2-fluoro-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 110715660
1-methyl-3-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-1-(1,3-thiazol-2-ylmethyl)urea
CID 71865826

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(1,3-thiazol-2-ylmethyl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea?
The IUPAC name of 1-methyl-1-(1,3-thiazol-2-ylmethyl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea (CID 164642240) is 1-methyl-1-(1,3-thiazol-2-ylmethyl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea.
What is the SMILES notation for 1-methyl-1-(1,3-thiazol-2-ylmethyl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea?
The canonical SMILES for 1-methyl-1-(1,3-thiazol-2-ylmethyl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea is C[C@H](NC(=O)N(C)Cc1nccs1)C(F)(F)F.
What is the InChIKey of 1-methyl-1-(1,3-thiazol-2-ylmethyl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea?
The InChIKey is YHBXQPDHKURUGR-LURJTMIESA-N. The full InChI is InChI=1S/C9H12F3N3OS/c1-6(9(10,11)12)14-8(16)15(2)5-7-13-3-4-17-7/h3-4,6H,5H2,1-2H3,(H,14,16)/t6-/m0/s1.
What are the key properties of 1-methyl-1-(1,3-thiazol-2-ylmethyl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea?
1-methyl-1-(1,3-thiazol-2-ylmethyl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea has a molecular weight of 267.28 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(1,3-thiazol-2-ylmethyl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea is sourced from PubChem (CID 164642240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).