N-(2-methylsulfanylethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)benzamide

C11H13N5OS2 — CID 59814910

IUPACN-(2-methylsulfanylethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)benzamide
SMILESCSCCNC(=O)c1cccc(-n2[nH]nnc2=S)c1
InChIInChI=1S/C11H13N5OS2/c1-19-6-5-12-10(17)8-3-2-4-9(7-8)16-11(18)13-14-15-16/h2-4,7H,5-6H2,1H3,(H,12,17)(H,13,15,18)
InChIKeyFJQPKBHZSKFOCN-UHFFFAOYSA-N
MW295.39 g/mol
LogP1.42
Rot. Bonds5

About N-(2-methylsulfanylethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)benzamide

N-(2-methylsulfanylethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)benzamide (PubChem CID 59814910) has the molecular formula C11H13N5OS2 and a molecular weight of 295.39 g/mol. Its IUPAC name is N-(2-methylsulfanylethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(2-methylsulfanylethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)benzamide
PubChem CID59814910
Molecular FormulaC11H13N5OS2
Molecular Weight295.39 g/mol
Exact Mass295.06
IUPAC NameN-(2-methylsulfanylethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)benzamide
SMILESCSCCNC(=O)c1cccc(-n2[nH]nnc2=S)c1
InChIInChI=1S/C11H13N5OS2/c1-19-6-5-12-10(17)8-3-2-4-9(7-8)16-11(18)13-14-15-16/h2-4,7H,5-6H2,1H3,(H,12,17)(H,13,15,18)
InChIKeyFJQPKBHZSKFOCN-UHFFFAOYSA-N
XLogP1.42
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)benzamide?
The IUPAC name of N-(2-methylsulfanylethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)benzamide (CID 59814910) is N-(2-methylsulfanylethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)benzamide.
What is the SMILES notation for N-(2-methylsulfanylethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)benzamide?
The canonical SMILES for N-(2-methylsulfanylethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)benzamide is CSCCNC(=O)c1cccc(-n2[nH]nnc2=S)c1.
What is the InChIKey of N-(2-methylsulfanylethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)benzamide?
The InChIKey is FJQPKBHZSKFOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS2/c1-19-6-5-12-10(17)8-3-2-4-9(7-8)16-11(18)13-14-15-16/h2-4,7H,5-6H2,1H3,(H,12,17)(H,13,15,18).
What are the key properties of N-(2-methylsulfanylethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)benzamide?
N-(2-methylsulfanylethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)benzamide has a molecular weight of 295.39 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)benzamide is sourced from PubChem (CID 59814910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).