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

C13H13Cl2N5OS2 — CID 3317623

IUPAC3,4-dichloro-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
SMILESCCSc1nnc(C)n1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2N5OS2/c1-3-23-13-18-17-7(2)20(13)19-12(22)16-11(21)8-4-5-9(14)10(15)6-8/h4-6H,3H2,1-2H3,(H2,16,19,21,22)
InChIKeyXAUKMFNVAXWZPT-UHFFFAOYSA-N
MW390.32 g/mol
LogP3.26
Rot. Bonds4

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

3,4-dichloro-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide (PubChem CID 3317623) has the molecular formula C13H13Cl2N5OS2 and a molecular weight of 390.32 g/mol. Its IUPAC name is 3,4-dichloro-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
PubChem CID3317623
Molecular FormulaC13H13Cl2N5OS2
Molecular Weight390.32 g/mol
Exact Mass388.99
IUPAC Name3,4-dichloro-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
SMILESCCSc1nnc(C)n1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2N5OS2/c1-3-23-13-18-17-7(2)20(13)19-12(22)16-11(21)8-4-5-9(14)10(15)6-8/h4-6H,3H2,1-2H3,(H2,16,19,21,22)
InChIKeyXAUKMFNVAXWZPT-UHFFFAOYSA-N
XLogP3.26
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide (CID 3317623) is 3,4-dichloro-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide is CCSc1nnc(C)n1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide?
The InChIKey is XAUKMFNVAXWZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N5OS2/c1-3-23-13-18-17-7(2)20(13)19-12(22)16-11(21)8-4-5-9(14)10(15)6-8/h4-6H,3H2,1-2H3,(H2,16,19,21,22).
What are the key properties of 3,4-dichloro-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide?
3,4-dichloro-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide has a molecular weight of 390.32 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide is sourced from PubChem (CID 3317623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).