N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-5-bromo-2-methoxybenzamide

C19H18BrN5O2S2 — CID 3301942

IUPACN-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-5-bromo-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nn1c(C)nnc1SCc1ccccc1
InChIInChI=1S/C19H18BrN5O2S2/c1-12-22-23-19(29-11-13-6-4-3-5-7-13)25(12)24-18(28)21-17(26)15-10-14(20)8-9-16(15)27-2/h3-10H,11H2,1-2H3,(H2,21,24,26,28)
InChIKeyXXNJDTHEDKAECC-UHFFFAOYSA-N
MW492.42 g/mol
LogP3.91
Rot. Bonds6

About N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-5-bromo-2-methoxybenzamide

N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-5-bromo-2-methoxybenzamide (PubChem CID 3301942) has the molecular formula C19H18BrN5O2S2 and a molecular weight of 492.42 g/mol. Its IUPAC name is N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-5-bromo-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-5-bromo-2-methoxybenzamide
PubChem CID3301942
Molecular FormulaC19H18BrN5O2S2
Molecular Weight492.42 g/mol
Exact Mass491.01
IUPAC NameN-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-5-bromo-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nn1c(C)nnc1SCc1ccccc1
InChIInChI=1S/C19H18BrN5O2S2/c1-12-22-23-19(29-11-13-6-4-3-5-7-13)25(12)24-18(28)21-17(26)15-10-14(20)8-9-16(15)27-2/h3-10H,11H2,1-2H3,(H2,21,24,26,28)
InChIKeyXXNJDTHEDKAECC-UHFFFAOYSA-N
XLogP3.91
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.42
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-5-bromo-2-methoxybenzamide?
The IUPAC name of N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-5-bromo-2-methoxybenzamide (CID 3301942) is N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-5-bromo-2-methoxybenzamide.
What is the SMILES notation for N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-5-bromo-2-methoxybenzamide?
The canonical SMILES for N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-5-bromo-2-methoxybenzamide is COc1ccc(Br)cc1C(=O)NC(=S)Nn1c(C)nnc1SCc1ccccc1.
What is the InChIKey of N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-5-bromo-2-methoxybenzamide?
The InChIKey is XXNJDTHEDKAECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O2S2/c1-12-22-23-19(29-11-13-6-4-3-5-7-13)25(12)24-18(28)21-17(26)15-10-14(20)8-9-16(15)27-2/h3-10H,11H2,1-2H3,(H2,21,24,26,28).
What are the key properties of N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-5-bromo-2-methoxybenzamide?
N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-5-bromo-2-methoxybenzamide has a molecular weight of 492.42 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-5-bromo-2-methoxybenzamide is sourced from PubChem (CID 3301942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).