3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide

C19H18ClN5O2S2 — CID 4663905

IUPAC3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide
SMILESCCSc1nnc(C)n1NC(=S)NC(=O)C=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C19H18ClN5O2S2/c1-3-29-19-23-22-12(2)25(19)24-18(28)21-17(26)11-9-15-8-10-16(27-15)13-4-6-14(20)7-5-13/h4-11H,3H2,1-2H3,(H2,21,24,26,28)
InChIKeyBCQPIDDRGVMBBO-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.27
Rot. Bonds6

About 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide

3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide (PubChem CID 4663905) has the molecular formula C19H18ClN5O2S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide
PubChem CID4663905
Molecular FormulaC19H18ClN5O2S2
Molecular Weight447.97 g/mol
Exact Mass447.06
IUPAC Name3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide
SMILESCCSc1nnc(C)n1NC(=S)NC(=O)C=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C19H18ClN5O2S2/c1-3-29-19-23-22-12(2)25(19)24-18(28)21-17(26)11-9-15-8-10-16(27-15)13-4-6-14(20)7-5-13/h4-11H,3H2,1-2H3,(H2,21,24,26,28)
InChIKeyBCQPIDDRGVMBBO-UHFFFAOYSA-N
XLogP4.27
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-(4-chlorophenyl)-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]furan-2-carboxamide
CID 4214638
(E)-N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317307
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4008388
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 3882176
3,4-dichloro-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
CID 3317623
N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3904939
N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4647832
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-butan-2-ylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5224357
N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3882509
N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-fluorobenzamide
CID 3301813
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5213145

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide (CID 4663905) is 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide is CCSc1nnc(C)n1NC(=S)NC(=O)C=Cc1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide?
The InChIKey is BCQPIDDRGVMBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2S2/c1-3-29-19-23-22-12(2)25(19)24-18(28)21-17(26)11-9-15-8-10-16(27-15)13-4-6-14(20)7-5-13/h4-11H,3H2,1-2H3,(H2,21,24,26,28).
What are the key properties of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide?
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide has a molecular weight of 447.97 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4663905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).