3-amino-N-[(2,4-difluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide

C12H14F2N2OS — CID 55053279

IUPAC3-amino-N-[(2,4-difluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
SMILESCC(C)(C(=O)NCc1ccc(F)cc1F)C(N)=S
InChIInChI=1S/C12H14F2N2OS/c1-12(2,10(15)18)11(17)16-6-7-3-4-8(13)5-9(7)14/h3-5H,6H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyRDHATQMZRLZQMU-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.89
Rot. Bonds4

About 3-amino-N-[(2,4-difluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide

3-amino-N-[(2,4-difluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide (PubChem CID 55053279) has the molecular formula C12H14F2N2OS and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-amino-N-[(2,4-difluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-[(2,4-difluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
PubChem CID55053279
Molecular FormulaC12H14F2N2OS
Molecular Weight272.32 g/mol
Exact Mass272.08
IUPAC Name3-amino-N-[(2,4-difluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
SMILESCC(C)(C(=O)NCc1ccc(F)cc1F)C(N)=S
InChIInChI=1S/C12H14F2N2OS/c1-12(2,10(15)18)11(17)16-6-7-3-4-8(13)5-9(7)14/h3-5H,6H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyRDHATQMZRLZQMU-UHFFFAOYSA-N
XLogP1.89
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,4-difluorophenyl)methylthiourea;hydrochloride
CID 87521044
N'-[(2,4-difluorophenyl)methyl]oxamide
CID 115191832
4-carbamothioyl-N-[(2,4-difluorophenyl)methyl]benzamide
CID 62063820
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 62539285
(2S)-2-amino-N-[(2,4-difluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119708034
N-[(2,4-difluorophenyl)methyl]-2,2-dimethylundecanamide
CID 57218649
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
1-amino-3-[(2,4-difluorophenyl)methyl]thiourea
CID 51000201
N-(2-amino-2-methylpropyl)-2-(2,4-difluorophenyl)acetamide;hydrochloride
CID 119629495
(2R)-2-amino-N-[(2,4-difluorophenyl)methyl]propanamide;hydrochloride
CID 119280925
2-cyano-N-[(2,4-difluorophenyl)methyl]-2-propylpentanamide
CID 62228143
3-amino-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide
CID 62229790

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2,4-difluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-[(2,4-difluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide (CID 55053279) is 3-amino-N-[(2,4-difluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-[(2,4-difluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-[(2,4-difluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide is CC(C)(C(=O)NCc1ccc(F)cc1F)C(N)=S.
What is the InChIKey of 3-amino-N-[(2,4-difluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide?
The InChIKey is RDHATQMZRLZQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2OS/c1-12(2,10(15)18)11(17)16-6-7-3-4-8(13)5-9(7)14/h3-5H,6H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of 3-amino-N-[(2,4-difluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide?
3-amino-N-[(2,4-difluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide has a molecular weight of 272.32 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2,4-difluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 55053279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).