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

C12H12N6O3S2 — CID 3594185

IUPACN-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-2-nitrobenzamide
SMILESCSc1nnc(C)n1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N6O3S2/c1-7-14-15-12(23-2)17(7)16-11(22)13-10(19)8-5-3-4-6-9(8)18(20)21/h3-6H,1-2H3,(H2,13,16,19,22)
InChIKeyMPDVKIMULAVNGI-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.48
Rot. Bonds4

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

N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-2-nitrobenzamide (PubChem CID 3594185) has the molecular formula C12H12N6O3S2 and a molecular weight of 352.40 g/mol. Its IUPAC name is N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-2-nitrobenzamide
PubChem CID3594185
Molecular FormulaC12H12N6O3S2
Molecular Weight352.40 g/mol
Exact Mass352.04
IUPAC NameN-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-2-nitrobenzamide
SMILESCSc1nnc(C)n1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N6O3S2/c1-7-14-15-12(23-2)17(7)16-11(22)13-10(19)8-5-3-4-6-9(8)18(20)21/h3-6H,1-2H3,(H2,13,16,19,22)
InChIKeyMPDVKIMULAVNGI-UHFFFAOYSA-N
XLogP1.48
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-2-nitrobenzamide (CID 3594185) is N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-2-nitrobenzamide is CSc1nnc(C)n1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-2-nitrobenzamide?
The InChIKey is MPDVKIMULAVNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O3S2/c1-7-14-15-12(23-2)17(7)16-11(22)13-10(19)8-5-3-4-6-9(8)18(20)21/h3-6H,1-2H3,(H2,13,16,19,22).
What are the key properties of N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-2-nitrobenzamide?
N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-2-nitrobenzamide has a molecular weight of 352.40 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 3594185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).