N-[2-(2-methylanilino)phenyl]-3-sulfanylpropanamide

C16H18N2OS — CID 54533321

IUPACN-[2-(2-methylanilino)phenyl]-3-sulfanylpropanamide
SMILESCc1ccccc1Nc1ccccc1NC(=O)CCS
InChIInChI=1S/C16H18N2OS/c1-12-6-2-3-7-13(12)17-14-8-4-5-9-15(14)18-16(19)10-11-20/h2-9,17,20H,10-11H2,1H3,(H,18,19)
InChIKeyYYBCOUPIWMLSMM-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.00
Rot. Bonds5

About N-[2-(2-methylanilino)phenyl]-3-sulfanylpropanamide

N-[2-(2-methylanilino)phenyl]-3-sulfanylpropanamide (PubChem CID 54533321) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[2-(2-methylanilino)phenyl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(2-methylanilino)phenyl]-3-sulfanylpropanamide
PubChem CID54533321
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC NameN-[2-(2-methylanilino)phenyl]-3-sulfanylpropanamide
SMILESCc1ccccc1Nc1ccccc1NC(=O)CCS
InChIInChI=1S/C16H18N2OS/c1-12-6-2-3-7-13(12)17-14-8-4-5-9-15(14)18-16(19)10-11-20/h2-9,17,20H,10-11H2,1H3,(H,18,19)
InChIKeyYYBCOUPIWMLSMM-UHFFFAOYSA-N
XLogP4.00
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-methylanilino)phenyl]-2-sulfanylacetamide
CID 57104342
3-(dimethylamino)-N-(2-methylphenyl)propanamide
CID 89469008
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
4-hydroxy-N-(2-methylphenyl)pentanamide
CID 79017195
N-(2-methylphenyl)-3-oxobutanamide
CID 7154
2-(2-methylphenyl)-N-[2-[[2-(2-methylphenyl)acetyl]amino]phenyl]acetamide
CID 26164464
4-(methylamino)-N-(2-methylphenyl)butanamide;hydrochloride
CID 119670453
11-bromo-N-(2-methylphenyl)undecanamide
CID 51058287
2-[[4-(2-methylanilino)-4-oxobutanoyl]amino]acetic acid
CID 82042572
N-(2-methylphenyl)propanamide;molecular hydrogen
CID 143153627
N-(2,3-dimethylphenyl)-4-oxopentanamide
CID 60636238
7-amino-N-(2-methylphenyl)heptanamide;hydrochloride
CID 119670447

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylanilino)phenyl]-3-sulfanylpropanamide?
The IUPAC name of N-[2-(2-methylanilino)phenyl]-3-sulfanylpropanamide (CID 54533321) is N-[2-(2-methylanilino)phenyl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[2-(2-methylanilino)phenyl]-3-sulfanylpropanamide?
The canonical SMILES for N-[2-(2-methylanilino)phenyl]-3-sulfanylpropanamide is Cc1ccccc1Nc1ccccc1NC(=O)CCS.
What is the InChIKey of N-[2-(2-methylanilino)phenyl]-3-sulfanylpropanamide?
The InChIKey is YYBCOUPIWMLSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-12-6-2-3-7-13(12)17-14-8-4-5-9-15(14)18-16(19)10-11-20/h2-9,17,20H,10-11H2,1H3,(H,18,19).
What are the key properties of N-[2-(2-methylanilino)phenyl]-3-sulfanylpropanamide?
N-[2-(2-methylanilino)phenyl]-3-sulfanylpropanamide has a molecular weight of 286.40 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylanilino)phenyl]-3-sulfanylpropanamide is sourced from PubChem (CID 54533321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).