3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide

C10H8ClF3N2OS — CID 43132915

IUPAC3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
SMILESNC(=S)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C10H8ClF3N2OS/c11-7-2-1-5(3-6(7)10(12,13)14)16-9(17)4-8(15)18/h1-3H,4H2,(H2,15,18)(H,16,17)
InChIKeyYFNZCFUBURMFNK-UHFFFAOYSA-N
MW296.70 g/mol
LogP2.97
Rot. Bonds3

About 3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide

3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide (PubChem CID 43132915) has the molecular formula C10H8ClF3N2OS and a molecular weight of 296.70 g/mol. Its IUPAC name is 3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
PubChem CID43132915
Molecular FormulaC10H8ClF3N2OS
Molecular Weight296.70 g/mol
Exact Mass296.00
IUPAC Name3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
SMILESNC(=S)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C10H8ClF3N2OS/c11-7-2-1-5(3-6(7)10(12,13)14)16-9(17)4-8(15)18/h1-3H,4H2,(H2,15,18)(H,16,17)
InChIKeyYFNZCFUBURMFNK-UHFFFAOYSA-N
XLogP2.97
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.70
LogP ≤ 52.97
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

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N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxyacetamide
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CID 79017846
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N-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide
CID 108945335
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate
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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide (CID 43132915) is 3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide is NC(=S)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide?
The InChIKey is YFNZCFUBURMFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N2OS/c11-7-2-1-5(3-6(7)10(12,13)14)16-9(17)4-8(15)18/h1-3H,4H2,(H2,15,18)(H,16,17).
What are the key properties of 3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide?
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide has a molecular weight of 296.70 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide is sourced from PubChem (CID 43132915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).