(E)-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethylcarbamothioyl)prop-2-enamide

C15H12Cl2N2O2S — CID 17100610

IUPAC(E)-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethylcarbamothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)NCc1ccco1
InChIInChI=1S/C15H12Cl2N2O2S/c16-11-5-3-10(13(17)8-11)4-6-14(20)19-15(22)18-9-12-2-1-7-21-12/h1-8H,9H2,(H2,18,19,20,22)/b6-4+
InChIKeyDZEJJLFLTWMKLB-GQCTYLIASA-N
MW355.25 g/mol
LogP3.79
Rot. Bonds4

About (E)-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethylcarbamothioyl)prop-2-enamide

(E)-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethylcarbamothioyl)prop-2-enamide (PubChem CID 17100610) has the molecular formula C15H12Cl2N2O2S and a molecular weight of 355.25 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethylcarbamothioyl)prop-2-enamide
PubChem CID17100610
Molecular FormulaC15H12Cl2N2O2S
Molecular Weight355.25 g/mol
Exact Mass354.00
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethylcarbamothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)NCc1ccco1
InChIInChI=1S/C15H12Cl2N2O2S/c16-11-5-3-10(13(17)8-11)4-6-14(20)19-15(22)18-9-12-2-1-7-21-12/h1-8H,9H2,(H2,18,19,20,22)/b6-4+
InChIKeyDZEJJLFLTWMKLB-GQCTYLIASA-N
XLogP3.79
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 789481
2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4508044
3-(2,4-dichlorophenyl)-N-(3-morpholin-4-ylpropylcarbamothioyl)prop-2-enamide
CID 4608649
2,5-dichloro-N-(furan-2-ylmethyl)benzamide
CID 690467
(E)-N-benzyl-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 18830822
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6113892
(E)-3-(2,4-dichlorophenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]prop-2-enamide
CID 17112294
(E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 1346256
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 6160851
(E)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6134681
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
CID 3322960
N-(furan-2-ylmethylcarbamothioyl)furan-2-carboxamide
CID 702076

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethylcarbamothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethylcarbamothioyl)prop-2-enamide (CID 17100610) is (E)-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethylcarbamothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethylcarbamothioyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)NCc1ccco1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethylcarbamothioyl)prop-2-enamide?
The InChIKey is DZEJJLFLTWMKLB-GQCTYLIASA-N. The full InChI is InChI=1S/C15H12Cl2N2O2S/c16-11-5-3-10(13(17)8-11)4-6-14(20)19-15(22)18-9-12-2-1-7-21-12/h1-8H,9H2,(H2,18,19,20,22)/b6-4+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethylcarbamothioyl)prop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethylcarbamothioyl)prop-2-enamide has a molecular weight of 355.25 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 17100610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).