1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea

C14H15F2N3O2S — CID 94029483

IUPAC1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
SMILESCc1csc(CNC(=O)NC[C@@H](O)c2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H15F2N3O2S/c1-8-7-22-13(19-8)6-18-14(21)17-5-12(20)9-2-3-10(15)11(16)4-9/h2-4,7,12,20H,5-6H2,1H3,(H2,17,18,21)/t12-/m1/s1
InChIKeyGFEFMJOVWKVNCF-GFCCVEGCSA-N
MW327.36 g/mol
LogP2.26
Rot. Bonds5

About 1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea

1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea (PubChem CID 94029483) has the molecular formula C14H15F2N3O2S and a molecular weight of 327.36 g/mol. Its IUPAC name is 1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
PubChem CID94029483
Molecular FormulaC14H15F2N3O2S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
SMILESCc1csc(CNC(=O)NC[C@@H](O)c2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H15F2N3O2S/c1-8-7-22-13(19-8)6-18-14(21)17-5-12(20)9-2-3-10(15)11(16)4-9/h2-4,7,12,20H,5-6H2,1H3,(H2,17,18,21)/t12-/m1/s1
InChIKeyGFEFMJOVWKVNCF-GFCCVEGCSA-N
XLogP2.26
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 97073729
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 97076664
1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 71893121
1-(3,4-difluorophenyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]ethanamine
CID 63238824
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(2,4-dimethylphenyl)urea
CID 51983472
1-(5-chloro-2-methylphenyl)-3-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]urea
CID 51944865
1-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 95269403
(2S)-2-hydroxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 130629082
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 97076666
2-(2-fluorophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 51291453
1-(3,4-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]urea
CID 42959006
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea?
The IUPAC name of 1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea (CID 94029483) is 1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea.
What is the SMILES notation for 1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea?
The canonical SMILES for 1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea is Cc1csc(CNC(=O)NC[C@@H](O)c2ccc(F)c(F)c2)n1.
What is the InChIKey of 1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea?
The InChIKey is GFEFMJOVWKVNCF-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15F2N3O2S/c1-8-7-22-13(19-8)6-18-14(21)17-5-12(20)9-2-3-10(15)11(16)4-9/h2-4,7,12,20H,5-6H2,1H3,(H2,17,18,21)/t12-/m1/s1.
What are the key properties of 1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea?
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea has a molecular weight of 327.36 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea is sourced from PubChem (CID 94029483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).