[3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamothioic S-acid

C20H24F2N2O2S — CID 91555948

IUPAC[3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamothioic S-acid
SMILESCCc1cccc(CN(CC(O)C(N)Cc2cc(F)cc(F)c2)C(=O)S)c1
InChIInChI=1S/C20H24F2N2O2S/c1-2-13-4-3-5-14(6-13)11-24(20(26)27)12-19(25)18(23)9-15-7-16(21)10-17(22)8-15/h3-8,10,18-19,25H,2,9,11-12,23H2,1H3,(H,26,27)
InChIKeyUESADVOSAQKOPS-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.31
Rot. Bonds8

About [3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamothioic S-acid

[3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamothioic S-acid (PubChem CID 91555948) has the molecular formula C20H24F2N2O2S and a molecular weight of 394.49 g/mol. Its IUPAC name is [3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamothioic S-acid.

Molecular Properties

Compound Name[3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamothioic S-acid
PubChem CID91555948
Molecular FormulaC20H24F2N2O2S
Molecular Weight394.49 g/mol
Exact Mass394.15
IUPAC Name[3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamothioic S-acid
SMILESCCc1cccc(CN(CC(O)C(N)Cc2cc(F)cc(F)c2)C(=O)S)c1
InChIInChI=1S/C20H24F2N2O2S/c1-2-13-4-3-5-14(6-13)11-24(20(26)27)12-19(25)18(23)9-15-7-16(21)10-17(22)8-15/h3-8,10,18-19,25H,2,9,11-12,23H2,1H3,(H,26,27)
InChIKeyUESADVOSAQKOPS-UHFFFAOYSA-N
XLogP3.31
TPSA66.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-1,2-oxazole-5-carboxamide
CID 69320764
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-oxo-1,2-oxazole-5-carboxamide
CID 69321172
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(3,5-dimethoxyphenoxy)-N-[(3-ethylphenyl)methyl]acetamide
CID 69322982
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-methyl-1-N,1-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide
CID 69321746
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide
CID 69321715
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-propylpentylsulfonylamino)propanamide
CID 69322376
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,5-dimethyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 69317727
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,3-dihydroxy-N'-(4-methoxyphenyl)butanediamide
CID 69317374
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxamide
CID 69320698
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(azepane-1-carbonyl)-N-[(3-ethylphenyl)methyl]-5-methylbenzamide
CID 69317696
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]-4-oxo-1H-quinoline-2-carboxamide
CID 69319244
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride
CID 69495632

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamothioic S-acid?
The IUPAC name of [3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamothioic S-acid (CID 91555948) is [3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamothioic S-acid.
What is the SMILES notation for [3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamothioic S-acid?
The canonical SMILES for [3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamothioic S-acid is CCc1cccc(CN(CC(O)C(N)Cc2cc(F)cc(F)c2)C(=O)S)c1.
What is the InChIKey of [3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamothioic S-acid?
The InChIKey is UESADVOSAQKOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O2S/c1-2-13-4-3-5-14(6-13)11-24(20(26)27)12-19(25)18(23)9-15-7-16(21)10-17(22)8-15/h3-8,10,18-19,25H,2,9,11-12,23H2,1H3,(H,26,27).
What are the key properties of [3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamothioic S-acid?
[3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamothioic S-acid has a molecular weight of 394.49 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamothioic S-acid is sourced from PubChem (CID 91555948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).