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

C17H16ClN5O2S2 — CID 4214638

IUPAC5-(4-chlorophenyl)-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]furan-2-carboxamide
SMILESCCSc1nnc(C)n1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H16ClN5O2S2/c1-3-27-17-21-20-10(2)23(17)22-16(26)19-15(24)14-9-8-13(25-14)11-4-6-12(18)7-5-11/h4-9H,3H2,1-2H3,(H2,19,22,24,26)
InChIKeyYZJGAAJRRKDRGN-UHFFFAOYSA-N
MW421.94 g/mol
LogP3.87
Rot. Bonds5

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

5-(4-chlorophenyl)-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]furan-2-carboxamide (PubChem CID 4214638) has the molecular formula C17H16ClN5O2S2 and a molecular weight of 421.94 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]furan-2-carboxamide
PubChem CID4214638
Molecular FormulaC17H16ClN5O2S2
Molecular Weight421.94 g/mol
Exact Mass421.04
IUPAC Name5-(4-chlorophenyl)-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]furan-2-carboxamide
SMILESCCSc1nnc(C)n1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H16ClN5O2S2/c1-3-27-17-21-20-10(2)23(17)22-16(26)19-15(24)14-9-8-13(25-14)11-4-6-12(18)7-5-11/h4-9H,3H2,1-2H3,(H2,19,22,24,26)
InChIKeyYZJGAAJRRKDRGN-UHFFFAOYSA-N
XLogP3.87
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.94
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide
CID 4663905
3,4-dichloro-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
CID 3317623
N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4647832
N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-fluorobenzamide
CID 3301813
5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide
CID 17334481
N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 17314313
5-(4-bromophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)furan-2-carboxamide
CID 4008162
5-chloro-2-methoxy-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
CID 4036777
3,5-dibromo-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-methoxybenzamide
CID 5236414
5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 17115611
5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3801303
N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3913723

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]furan-2-carboxamide (CID 4214638) is 5-(4-chlorophenyl)-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]furan-2-carboxamide is CCSc1nnc(C)n1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]furan-2-carboxamide?
The InChIKey is YZJGAAJRRKDRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2S2/c1-3-27-17-21-20-10(2)23(17)22-16(26)19-15(24)14-9-8-13(25-14)11-4-6-12(18)7-5-11/h4-9H,3H2,1-2H3,(H2,19,22,24,26).
What are the key properties of 5-(4-chlorophenyl)-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]furan-2-carboxamide?
5-(4-chlorophenyl)-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]furan-2-carboxamide has a molecular weight of 421.94 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 4214638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).