2-[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-N-phenylacetamide

C17H17N5OS — CID 118985021

IUPAC2-[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-N-phenylacetamide
SMILESCc1ccc(C)c(-n2nnn(CC(=O)Nc3ccccc3)c2=S)c1
InChIInChI=1S/C17H17N5OS/c1-12-8-9-13(2)15(10-12)22-17(24)21(19-20-22)11-16(23)18-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,18,23)
InChIKeyNJMPEMCBWWXONQ-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.05
Rot. Bonds4

About 2-[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-N-phenylacetamide

2-[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-N-phenylacetamide (PubChem CID 118985021) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-N-phenylacetamide
PubChem CID118985021
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name2-[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-N-phenylacetamide
SMILESCc1ccc(C)c(-n2nnn(CC(=O)Nc3ccccc3)c2=S)c1
InChIInChI=1S/C17H17N5OS/c1-12-8-9-13(2)15(10-12)22-17(24)21(19-20-22)11-16(23)18-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,18,23)
InChIKeyNJMPEMCBWWXONQ-UHFFFAOYSA-N
XLogP3.05
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(2,5-Dimethylanilino)acetyl]amino]-3-phenylthiourea
CID 3131946
1-(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)urea
CID 909097
1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-(2,3-dimethylphenyl)urea
CID 22430344
3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]urea
CID 310449
1-[[2-(3-Methylanilino)-1-oxoethyl]amino]-3-phenylthiourea
CID 788634
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N'-(2,3-dimethylphenyl)thiourea
CID 1342350
2-(2,5-dimethylanilino)-N-(3-methylphenyl)acetamide
CID 2530291
4-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-4-N-methyl-1-N-phenylpiperidine-1,4-dicarboxamide
CID 9479482
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N'-(2,6-dimethylphenyl)thiourea
CID 12005094
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N'-[2-(trifluoromethyl)phenyl]urea
CID 310582
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N'-(2-ethylphenyl)urea
CID 15989506
1-Benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 4064935

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-N-phenylacetamide (CID 118985021) is 2-[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-N-phenylacetamide is Cc1ccc(C)c(-n2nnn(CC(=O)Nc3ccccc3)c2=S)c1.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-N-phenylacetamide?
The InChIKey is NJMPEMCBWWXONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-12-8-9-13(2)15(10-12)22-17(24)21(19-20-22)11-16(23)18-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,18,23).
What are the key properties of 2-[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-N-phenylacetamide?
2-[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-N-phenylacetamide has a molecular weight of 339.42 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-N-phenylacetamide is sourced from PubChem (CID 118985021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).