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

C13H14N6O3S2 — CID 3528320

IUPAC2-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitrobenzamide
SMILESCSc1nnc(C)n1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H14N6O3S2/c1-7-9(5-4-6-10(7)19(21)22)11(20)14-12(23)17-18-8(2)15-16-13(18)24-3/h4-6H,1-3H3,(H2,14,17,20,23)
InChIKeyFEQSXTMPUJHWPI-UHFFFAOYSA-N
MW366.43 g/mol
LogP1.78
Rot. Bonds4

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

2-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitrobenzamide (PubChem CID 3528320) has the molecular formula C13H14N6O3S2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 2-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitrobenzamide
PubChem CID3528320
Molecular FormulaC13H14N6O3S2
Molecular Weight366.43 g/mol
Exact Mass366.06
IUPAC Name2-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitrobenzamide
SMILESCSc1nnc(C)n1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H14N6O3S2/c1-7-9(5-4-6-10(7)19(21)22)11(20)14-12(23)17-18-8(2)15-16-13(18)24-3/h4-6H,1-3H3,(H2,14,17,20,23)
InChIKeyFEQSXTMPUJHWPI-UHFFFAOYSA-N
XLogP1.78
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-2-nitrobenzamide
CID 3594185
3-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
CID 3498239
2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide
CID 18823108
5-chloro-2-methoxy-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
CID 4036777
N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-fluorobenzamide
CID 3301813
N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1345056
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1344873
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide
CID 5230071
2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide
CID 42369775
2-methyl-3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318254

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitrobenzamide (CID 3528320) is 2-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitrobenzamide is CSc1nnc(C)n1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitrobenzamide?
The InChIKey is FEQSXTMPUJHWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O3S2/c1-7-9(5-4-6-10(7)19(21)22)11(20)14-12(23)17-18-8(2)15-16-13(18)24-3/h4-6H,1-3H3,(H2,14,17,20,23).
What are the key properties of 2-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitrobenzamide?
2-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitrobenzamide has a molecular weight of 366.43 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 3528320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).