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

C13H14FN5OS2 — CID 3301813

IUPACN-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-fluorobenzamide
SMILESCCSc1nnc(C)n1NC(=S)NC(=O)c1ccccc1F
InChIInChI=1S/C13H14FN5OS2/c1-3-22-13-17-16-8(2)19(13)18-12(21)15-11(20)9-6-4-5-7-10(9)14/h4-7H,3H2,1-2H3,(H2,15,18,20,21)
InChIKeyFRILBUGYBLUKJQ-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.10
Rot. Bonds4

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

N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-fluorobenzamide (PubChem CID 3301813) has the molecular formula C13H14FN5OS2 and a molecular weight of 339.42 g/mol. Its IUPAC name is N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-fluorobenzamide
PubChem CID3301813
Molecular FormulaC13H14FN5OS2
Molecular Weight339.42 g/mol
Exact Mass339.06
IUPAC NameN-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-fluorobenzamide
SMILESCCSc1nnc(C)n1NC(=S)NC(=O)c1ccccc1F
InChIInChI=1S/C13H14FN5OS2/c1-3-22-13-17-16-8(2)19(13)18-12(21)15-11(20)9-6-4-5-7-10(9)14/h4-7H,3H2,1-2H3,(H2,15,18,20,21)
InChIKeyFRILBUGYBLUKJQ-UHFFFAOYSA-N
XLogP2.10
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
CID 3317623
3,5-dibromo-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-methoxybenzamide
CID 5236414
N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-2-nitrobenzamide
CID 3594185
4-fluoro-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
CID 3441316
N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4647832
N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,5-dimethoxybenzamide
CID 3659525
N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17115831
N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-2-fluorobenzamide
CID 54787169
N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,4-dimethoxybenzamide
CID 5191011
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]prop-2-enamide
CID 4663905
2-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide
CID 22778460
N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)naphthalene-1-carboxamide
CID 5011556

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-fluorobenzamide?
The IUPAC name of N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-fluorobenzamide (CID 3301813) is N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-fluorobenzamide.
What is the SMILES notation for N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-fluorobenzamide?
The canonical SMILES for N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-fluorobenzamide is CCSc1nnc(C)n1NC(=S)NC(=O)c1ccccc1F.
What is the InChIKey of N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-fluorobenzamide?
The InChIKey is FRILBUGYBLUKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5OS2/c1-3-22-13-17-16-8(2)19(13)18-12(21)15-11(20)9-6-4-5-7-10(9)14/h4-7H,3H2,1-2H3,(H2,15,18,20,21).
What are the key properties of N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-fluorobenzamide?
N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-fluorobenzamide has a molecular weight of 339.42 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-fluorobenzamide is sourced from PubChem (CID 3301813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).