N'-(2,4-dimethylphenyl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanediamide

C15H20N6O2S — CID 50972244

IUPACN'-(2,4-dimethylphenyl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanediamide
SMILESCc1ccc(NC(=O)CC(=O)NCCSc2nnnn2C)c(C)c1
InChIInChI=1S/C15H20N6O2S/c1-10-4-5-12(11(2)8-10)17-14(23)9-13(22)16-6-7-24-15-18-19-20-21(15)3/h4-5,8H,6-7,9H2,1-3H3,(H,16,22)(H,17,23)
InChIKeyLRFZMORYMAMRLK-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.06
Rot. Bonds7

About N'-(2,4-dimethylphenyl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanediamide

N'-(2,4-dimethylphenyl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanediamide (PubChem CID 50972244) has the molecular formula C15H20N6O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is N'-(2,4-dimethylphenyl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanediamide.

Molecular Properties

Compound NameN'-(2,4-dimethylphenyl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanediamide
PubChem CID50972244
Molecular FormulaC15H20N6O2S
Molecular Weight348.43 g/mol
Exact Mass348.14
IUPAC NameN'-(2,4-dimethylphenyl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanediamide
SMILESCc1ccc(NC(=O)CC(=O)NCCSc2nnnn2C)c(C)c1
InChIInChI=1S/C15H20N6O2S/c1-10-4-5-12(11(2)8-10)17-14(23)9-13(22)16-6-7-24-15-18-19-20-21(15)3/h4-5,8H,6-7,9H2,1-3H3,(H,16,22)(H,17,23)
InChIKeyLRFZMORYMAMRLK-UHFFFAOYSA-N
XLogP1.06
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-5-methylphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 17387877
N-[2-(2-methoxyethoxy)-4-methylphenyl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 55991510
methyl 2-[3-methyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]phenoxy]acetate
CID 55979185
N'-(2,4-dimethylphenyl)-N-pentylpropanediamide
CID 108951896
N-(4-chloro-2-methylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4803407
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 18098914
N-(2,5-dimethylphenyl)-2-(1-methyltetrazol-5-yl)acetamide
CID 110500390
N-(2,4-dimethylphenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 24679630
2-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxo-1H-pyridine-4-carboxamide
CID 77098009
2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 1175605
2-[(4-fluorophenyl)methyl-methylamino]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]acetamide
CID 91789990
N-[2-(2,4-dimethylphenoxy)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 42023980

Frequently Asked Questions

What is the IUPAC name of N'-(2,4-dimethylphenyl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanediamide?
The IUPAC name of N'-(2,4-dimethylphenyl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanediamide (CID 50972244) is N'-(2,4-dimethylphenyl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanediamide.
What is the SMILES notation for N'-(2,4-dimethylphenyl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanediamide?
The canonical SMILES for N'-(2,4-dimethylphenyl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanediamide is Cc1ccc(NC(=O)CC(=O)NCCSc2nnnn2C)c(C)c1.
What is the InChIKey of N'-(2,4-dimethylphenyl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanediamide?
The InChIKey is LRFZMORYMAMRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2S/c1-10-4-5-12(11(2)8-10)17-14(23)9-13(22)16-6-7-24-15-18-19-20-21(15)3/h4-5,8H,6-7,9H2,1-3H3,(H,16,22)(H,17,23).
What are the key properties of N'-(2,4-dimethylphenyl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanediamide?
N'-(2,4-dimethylphenyl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanediamide has a molecular weight of 348.43 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,4-dimethylphenyl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanediamide is sourced from PubChem (CID 50972244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).