N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

C21H16Cl2N2O2S — CID 4008388

IUPACN-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc(Cl)cc1NC(=S)NC(=O)C=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H16Cl2N2O2S/c1-13-2-5-16(23)12-18(13)24-21(28)25-20(26)11-9-17-8-10-19(27-17)14-3-6-15(22)7-4-14/h2-12H,1H3,(H2,24,25,26,28)
InChIKeyBDKKXWWPIKAZLS-UHFFFAOYSA-N
MW431.34 g/mol
LogP6.09
Rot. Bonds4

About N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 4008388) has the molecular formula C21H16Cl2N2O2S and a molecular weight of 431.34 g/mol. Its IUPAC name is N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID4008388
Molecular FormulaC21H16Cl2N2O2S
Molecular Weight431.34 g/mol
Exact Mass430.03
IUPAC NameN-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc(Cl)cc1NC(=S)NC(=O)C=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H16Cl2N2O2S/c1-13-2-5-16(23)12-18(13)24-21(28)25-20(26)11-9-17-8-10-19(27-17)14-3-6-15(22)7-4-14/h2-12H,1H3,(H2,24,25,26,28)
InChIKeyBDKKXWWPIKAZLS-UHFFFAOYSA-N
XLogP6.09
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.34
LogP ≤ 56.09
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

3-[5-(4-chlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 3882176
N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3882509
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 22779420
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5213145
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide
CID 3325731
N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3426666
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 21169617
(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195740
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-fluorophenyl)carbamothioyl]prop-2-enamide
CID 22776381
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide
CID 22782307
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 23096087
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 22781314

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (CID 4008388) is N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is Cc1ccc(Cl)cc1NC(=S)NC(=O)C=Cc1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is BDKKXWWPIKAZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O2S/c1-13-2-5-16(23)12-18(13)24-21(28)25-20(26)11-9-17-8-10-19(27-17)14-3-6-15(22)7-4-14/h2-12H,1H3,(H2,24,25,26,28).
What are the key properties of N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 431.34 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 4008388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).