2-[4-amino-2-(difluoromethyl)-5-methylphenyl]ethanethioamide

C10H12F2N2S — CID 144676327

IUPAC2-[4-amino-2-(difluoromethyl)-5-methylphenyl]ethanethioamide
SMILESCc1cc(CC(N)=S)c(C(F)F)cc1N
InChIInChI=1S/C10H12F2N2S/c1-5-2-6(3-9(14)15)7(10(11)12)4-8(5)13/h2,4,10H,3,13H2,1H3,(H2,14,15)
InChIKeyIDOVCBNWVFZPQY-UHFFFAOYSA-N
MW230.28 g/mol
LogP2.34
Rot. Bonds3

About 2-[4-amino-2-(difluoromethyl)-5-methylphenyl]ethanethioamide

2-[4-amino-2-(difluoromethyl)-5-methylphenyl]ethanethioamide (PubChem CID 144676327) has the molecular formula C10H12F2N2S and a molecular weight of 230.28 g/mol. Its IUPAC name is 2-[4-amino-2-(difluoromethyl)-5-methylphenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-amino-2-(difluoromethyl)-5-methylphenyl]ethanethioamide
PubChem CID144676327
Molecular FormulaC10H12F2N2S
Molecular Weight230.28 g/mol
Exact Mass230.07
IUPAC Name2-[4-amino-2-(difluoromethyl)-5-methylphenyl]ethanethioamide
SMILESCc1cc(CC(N)=S)c(C(F)F)cc1N
InChIInChI=1S/C10H12F2N2S/c1-5-2-6(3-9(14)15)7(10(11)12)4-8(5)13/h2,4,10H,3,13H2,1H3,(H2,14,15)
InChIKeyIDOVCBNWVFZPQY-UHFFFAOYSA-N
XLogP2.34
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethyl)-5-methylbenzene-1,2-diamine
CID 171010491
ethane;methyl 2-[2-amino-4-(difluoromethyl)-5-methylphenyl]acetate
CID 143307153
1-[5-amino-2-(difluoromethyl)-4-methylphenyl]ethanone
CID 170996780
2-(4-amino-3,5-dimethylphenyl)ethanethioamide
CID 174722251
2-(2,4-dimethylphenyl)ethanethioamide
CID 82075040
1-[2-amino-4-(difluoromethyl)-5-methylphenyl]ethanone
CID 170996744
2-(4-amino-2-fluoro-5-methylphenyl)acetic acid
CID 91755180
4-amino-2-ethyl-5-methylphenol
CID 105429592
(2R)-2-amino-2-(4-amino-2-fluoro-5-methylphenyl)ethanol
CID 66513540
4-amino-2-[(1S)-1,2-diaminoethyl]-5-methylphenol
CID 130658833
2-(3-bromo-4-methylphenyl)ethanethioamide
CID 130704971
5-(difluoromethyl)-6-methylpyridine-2,3-diamine
CID 119002559

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-(difluoromethyl)-5-methylphenyl]ethanethioamide?
The IUPAC name of 2-[4-amino-2-(difluoromethyl)-5-methylphenyl]ethanethioamide (CID 144676327) is 2-[4-amino-2-(difluoromethyl)-5-methylphenyl]ethanethioamide.
What is the SMILES notation for 2-[4-amino-2-(difluoromethyl)-5-methylphenyl]ethanethioamide?
The canonical SMILES for 2-[4-amino-2-(difluoromethyl)-5-methylphenyl]ethanethioamide is Cc1cc(CC(N)=S)c(C(F)F)cc1N.
What is the InChIKey of 2-[4-amino-2-(difluoromethyl)-5-methylphenyl]ethanethioamide?
The InChIKey is IDOVCBNWVFZPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2S/c1-5-2-6(3-9(14)15)7(10(11)12)4-8(5)13/h2,4,10H,3,13H2,1H3,(H2,14,15).
What are the key properties of 2-[4-amino-2-(difluoromethyl)-5-methylphenyl]ethanethioamide?
2-[4-amino-2-(difluoromethyl)-5-methylphenyl]ethanethioamide has a molecular weight of 230.28 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-(difluoromethyl)-5-methylphenyl]ethanethioamide is sourced from PubChem (CID 144676327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).