N-[(2,4-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide

C15H12Cl2N2O2S — CID 3384334

IUPACN-[(2,4-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)Nc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C15H12Cl2N2O2S/c1-9-2-4-11(21-9)5-7-14(20)19-15(22)18-13-6-3-10(16)8-12(13)17/h2-8H,1H3,(H2,18,19,20,22)
InChIKeyQIJRYFDIJAALOZ-UHFFFAOYSA-N
MW355.25 g/mol
LogP4.42
Rot. Bonds3

About N-[(2,4-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide

N-[(2,4-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 3384334) has the molecular formula C15H12Cl2N2O2S and a molecular weight of 355.25 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
PubChem CID3384334
Molecular FormulaC15H12Cl2N2O2S
Molecular Weight355.25 g/mol
Exact Mass354.00
IUPAC NameN-[(2,4-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)Nc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C15H12Cl2N2O2S/c1-9-2-4-11(21-9)5-7-14(20)19-15(22)18-13-6-3-10(16)8-12(13)17/h2-8H,1H3,(H2,18,19,20,22)
InChIKeyQIJRYFDIJAALOZ-UHFFFAOYSA-N
XLogP4.42
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 54.42
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

N-[(3,5-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 3375069
(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 2209824
N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3426666
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4008388
3-(5-methylfuran-2-yl)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4635376
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 17317013
(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 922656
(E)-N-[(4-fluorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 922712
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17113915
methyl 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]benzoate
CID 53457544
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6171188
N-[(carbamothioylamino)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 5171736

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The IUPAC name of N-[(2,4-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide (CID 3384334) is N-[(2,4-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide is Cc1ccc(C=CC(=O)NC(=S)Nc2ccc(Cl)cc2Cl)o1.
What is the InChIKey of N-[(2,4-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The InChIKey is QIJRYFDIJAALOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O2S/c1-9-2-4-11(21-9)5-7-14(20)19-15(22)18-13-6-3-10(16)8-12(13)17/h2-8H,1H3,(H2,18,19,20,22).
What are the key properties of N-[(2,4-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
N-[(2,4-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 355.25 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 3384334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).