2-[[[3-(trifluoromethyl)phenyl]carbamothioylamino]methylidene]propanediamide

C12H11F3N4O2S — CID 3004557

IUPAC2-[[[3-(trifluoromethyl)phenyl]carbamothioylamino]methylidene]propanediamide
SMILESNC(=O)C(=CNC(=S)Nc1cccc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C12H11F3N4O2S/c13-12(14,15)6-2-1-3-7(4-6)19-11(22)18-5-8(9(16)20)10(17)21/h1-5H,(H2,16,20)(H2,17,21)(H2,18,19,22)
InChIKeyIISLRVXGWWTVGO-UHFFFAOYSA-N
MW332.31 g/mol
LogP0.85
Rot. Bonds4

About 2-[[[3-(trifluoromethyl)phenyl]carbamothioylamino]methylidene]propanediamide

2-[[[3-(trifluoromethyl)phenyl]carbamothioylamino]methylidene]propanediamide (PubChem CID 3004557) has the molecular formula C12H11F3N4O2S and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-[[[3-(trifluoromethyl)phenyl]carbamothioylamino]methylidene]propanediamide.

Molecular Properties

Compound Name2-[[[3-(trifluoromethyl)phenyl]carbamothioylamino]methylidene]propanediamide
PubChem CID3004557
Molecular FormulaC12H11F3N4O2S
Molecular Weight332.31 g/mol
Exact Mass332.06
IUPAC Name2-[[[3-(trifluoromethyl)phenyl]carbamothioylamino]methylidene]propanediamide
SMILESNC(=O)C(=CNC(=S)Nc1cccc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C12H11F3N4O2S/c13-12(14,15)6-2-1-3-7(4-6)19-11(22)18-5-8(9(16)20)10(17)21/h1-5H,(H2,16,20)(H2,17,21)(H2,18,19,22)
InChIKeyIISLRVXGWWTVGO-UHFFFAOYSA-N
XLogP0.85
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(trifluoromethyl)phenyl]carbamothioylamino]methylidene]propanediamide?
The IUPAC name of 2-[[[3-(trifluoromethyl)phenyl]carbamothioylamino]methylidene]propanediamide (CID 3004557) is 2-[[[3-(trifluoromethyl)phenyl]carbamothioylamino]methylidene]propanediamide.
What is the SMILES notation for 2-[[[3-(trifluoromethyl)phenyl]carbamothioylamino]methylidene]propanediamide?
The canonical SMILES for 2-[[[3-(trifluoromethyl)phenyl]carbamothioylamino]methylidene]propanediamide is NC(=O)C(=CNC(=S)Nc1cccc(C(F)(F)F)c1)C(N)=O.
What is the InChIKey of 2-[[[3-(trifluoromethyl)phenyl]carbamothioylamino]methylidene]propanediamide?
The InChIKey is IISLRVXGWWTVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2S/c13-12(14,15)6-2-1-3-7(4-6)19-11(22)18-5-8(9(16)20)10(17)21/h1-5H,(H2,16,20)(H2,17,21)(H2,18,19,22).
What are the key properties of 2-[[[3-(trifluoromethyl)phenyl]carbamothioylamino]methylidene]propanediamide?
2-[[[3-(trifluoromethyl)phenyl]carbamothioylamino]methylidene]propanediamide has a molecular weight of 332.31 g/mol, XLogP of 0.85, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(trifluoromethyl)phenyl]carbamothioylamino]methylidene]propanediamide is sourced from PubChem (CID 3004557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).