(E)-N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C17H14F3N3O2S2 — CID 71696204

IUPAC(E)-N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NC(=S)NNC(=O)Cc1cccs1
InChIInChI=1S/C17H14F3N3O2S2/c18-17(19,20)12-6-3-11(4-7-12)5-8-14(24)21-16(26)23-22-15(25)10-13-2-1-9-27-13/h1-9H,10H2,(H,22,25)(H2,21,23,24,26)/b8-5+
InChIKeyVLHQIMJOMAPEPX-VMPITWQZSA-N
MW413.45 g/mol
LogP3.04
Rot. Bonds4

About (E)-N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 71696204) has the molecular formula C17H14F3N3O2S2 and a molecular weight of 413.45 g/mol. Its IUPAC name is (E)-N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID71696204
Molecular FormulaC17H14F3N3O2S2
Molecular Weight413.45 g/mol
Exact Mass413.05
IUPAC Name(E)-N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NC(=S)NNC(=O)Cc1cccs1
InChIInChI=1S/C17H14F3N3O2S2/c18-17(19,20)12-6-3-11(4-7-12)5-8-14(24)21-16(26)23-22-15(25)10-13-2-1-9-27-13/h1-9H,10H2,(H,22,25)(H2,21,23,24,26)/b8-5+
InChIKeyVLHQIMJOMAPEPX-VMPITWQZSA-N
XLogP3.04
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-(2-thiophen-2-ylacetyl)-4-(trifluoromethyl)benzohydrazide
CID 3327073
(E)-3-phenyl-N-(2-thiophen-2-ylacetyl)prop-2-enamide
CID 70155675
N'-(2-chloroacetyl)-2-thiophen-2-ylacetohydrazide
CID 57169097
3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide
CID 3474570
N-(tert-butylcarbamothioyl)-2-thiophen-2-ylacetamide
CID 89224368
2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 154420717
(E)-3-(4-methylsulfanylphenyl)-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enamide
CID 86897702
4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
CID 5208263
(E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187410
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 4506280
4-tert-butyl-N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
CID 6274889
(E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227694

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 71696204) is (E)-N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NC(=S)NNC(=O)Cc1cccs1.
What is the InChIKey of (E)-N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is VLHQIMJOMAPEPX-VMPITWQZSA-N. The full InChI is InChI=1S/C17H14F3N3O2S2/c18-17(19,20)12-6-3-11(4-7-12)5-8-14(24)21-16(26)23-22-15(25)10-13-2-1-9-27-13/h1-9H,10H2,(H,22,25)(H2,21,23,24,26)/b8-5+.
What are the key properties of (E)-N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 413.45 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 71696204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).