N'-butyl-N'-methyl-N-(3-methylsulfanylphenyl)oxamide

C14H20N2O2S — CID 47334614

IUPACN'-butyl-N'-methyl-N-(3-methylsulfanylphenyl)oxamide
SMILESCCCCN(C)C(=O)C(=O)Nc1cccc(SC)c1
InChIInChI=1S/C14H20N2O2S/c1-4-5-9-16(2)14(18)13(17)15-11-7-6-8-12(10-11)19-3/h6-8,10H,4-5,9H2,1-3H3,(H,15,17)
InChIKeyJRXILUSBSNKBTK-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.61
Rot. Bonds5

About N'-butyl-N'-methyl-N-(3-methylsulfanylphenyl)oxamide

N'-butyl-N'-methyl-N-(3-methylsulfanylphenyl)oxamide (PubChem CID 47334614) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is N'-butyl-N'-methyl-N-(3-methylsulfanylphenyl)oxamide.

Molecular Properties

Compound NameN'-butyl-N'-methyl-N-(3-methylsulfanylphenyl)oxamide
PubChem CID47334614
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC NameN'-butyl-N'-methyl-N-(3-methylsulfanylphenyl)oxamide
SMILESCCCCN(C)C(=O)C(=O)Nc1cccc(SC)c1
InChIInChI=1S/C14H20N2O2S/c1-4-5-9-16(2)14(18)13(17)15-11-7-6-8-12(10-11)19-3/h6-8,10H,4-5,9H2,1-3H3,(H,15,17)
InChIKeyJRXILUSBSNKBTK-UHFFFAOYSA-N
XLogP2.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid
CID 43329736
2-butylsulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 112781325
N-(4-acetylphenyl)-N'-butyl-N'-methyloxamide
CID 47334598
N'-butyl-N'-methyl-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108528580
N-(2-hydroxyethyl)-N'-(3-methylsulfanylphenyl)oxamide
CID 44997522
N'-butyl-N-(3-methylphenyl)-N'-propyloxamide
CID 108515660
N'-butyl-N-(1H-indazol-6-yl)-N'-methyloxamide
CID 108528519
(3-methylsulfanylphenyl)carbamothioic S-acid
CID 154169667
1-butyl-3-(3-ethylphenyl)-1-methylurea
CID 5202320
methyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate
CID 3681251
N-(3-methylsulfanylphenyl)-2-sulfanylacetamide
CID 54336720
N-dodecyl-3-methylsulfanylaniline
CID 63489797

Frequently Asked Questions

What is the IUPAC name of N'-butyl-N'-methyl-N-(3-methylsulfanylphenyl)oxamide?
The IUPAC name of N'-butyl-N'-methyl-N-(3-methylsulfanylphenyl)oxamide (CID 47334614) is N'-butyl-N'-methyl-N-(3-methylsulfanylphenyl)oxamide.
What is the SMILES notation for N'-butyl-N'-methyl-N-(3-methylsulfanylphenyl)oxamide?
The canonical SMILES for N'-butyl-N'-methyl-N-(3-methylsulfanylphenyl)oxamide is CCCCN(C)C(=O)C(=O)Nc1cccc(SC)c1.
What is the InChIKey of N'-butyl-N'-methyl-N-(3-methylsulfanylphenyl)oxamide?
The InChIKey is JRXILUSBSNKBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-4-5-9-16(2)14(18)13(17)15-11-7-6-8-12(10-11)19-3/h6-8,10H,4-5,9H2,1-3H3,(H,15,17).
What are the key properties of N'-butyl-N'-methyl-N-(3-methylsulfanylphenyl)oxamide?
N'-butyl-N'-methyl-N-(3-methylsulfanylphenyl)oxamide has a molecular weight of 280.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N'-methyl-N-(3-methylsulfanylphenyl)oxamide is sourced from PubChem (CID 47334614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).