2-(3-amino-2-methylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide

C15H23N3O2S — CID 79128676

IUPAC2-(3-amino-2-methylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide
SMILESCc1c(N)cccc1SCC(=O)NC(=O)NCCC(C)C
InChIInChI=1S/C15H23N3O2S/c1-10(2)7-8-17-15(20)18-14(19)9-21-13-6-4-5-12(16)11(13)3/h4-6,10H,7-9,16H2,1-3H3,(H2,17,18,19,20)
InChIKeyQMVHFIHQBFTCKY-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.54
Rot. Bonds6

About 2-(3-amino-2-methylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide

2-(3-amino-2-methylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide (PubChem CID 79128676) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-(3-amino-2-methylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(3-amino-2-methylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide
PubChem CID79128676
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name2-(3-amino-2-methylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide
SMILESCc1c(N)cccc1SCC(=O)NC(=O)NCCC(C)C
InChIInChI=1S/C15H23N3O2S/c1-10(2)7-8-17-15(20)18-14(19)9-21-13-6-4-5-12(16)11(13)3/h4-6,10H,7-9,16H2,1-3H3,(H2,17,18,19,20)
InChIKeyQMVHFIHQBFTCKY-UHFFFAOYSA-N
XLogP2.54
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-3-methylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide
CID 79126761
2-(3-amino-2-methylphenyl)sulfanyl-N-(6-methylheptan-2-yl)acetamide
CID 79128909
2-(3-amino-2-methylphenyl)sulfanylacetohydrazide
CID 79140854
2-(2-amino-5-methylphenyl)sulfanyl-N-(3-methylbutyl)acetamide
CID 79142633
2-(3-aminopyrazin-2-yl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide
CID 106678468
2-(3-amino-2-methylphenyl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 79128368
N-(3-methylbutylcarbamoyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7826362
N-(3-methylbutylcarbamoyl)-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7144886
2-(3-amino-2-methylphenyl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 79144177
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
CID 16531231
2-[(3-amino-4-pyridinyl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 43299915
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
CID 2586416

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide?
The IUPAC name of 2-(3-amino-2-methylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide (CID 79128676) is 2-(3-amino-2-methylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide.
What is the SMILES notation for 2-(3-amino-2-methylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide?
The canonical SMILES for 2-(3-amino-2-methylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide is Cc1c(N)cccc1SCC(=O)NC(=O)NCCC(C)C.
What is the InChIKey of 2-(3-amino-2-methylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide?
The InChIKey is QMVHFIHQBFTCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-10(2)7-8-17-15(20)18-14(19)9-21-13-6-4-5-12(16)11(13)3/h4-6,10H,7-9,16H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 2-(3-amino-2-methylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide?
2-(3-amino-2-methylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide has a molecular weight of 309.43 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-methylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide is sourced from PubChem (CID 79128676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).