2,2-dimethyl-N-[4-(sulfanylmethyl)phenyl]propanamide

C12H17NOS — CID 176900093

IUPAC2,2-dimethyl-N-[4-(sulfanylmethyl)phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1ccc(CS)cc1
InChIInChI=1S/C12H17NOS/c1-12(2,3)11(14)13-10-6-4-9(8-15)5-7-10/h4-7,15H,8H2,1-3H3,(H,13,14)
InChIKeySFCBHDYVSAKUNK-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.10
Rot. Bonds2

About 2,2-dimethyl-N-[4-(sulfanylmethyl)phenyl]propanamide

2,2-dimethyl-N-[4-(sulfanylmethyl)phenyl]propanamide (PubChem CID 176900093) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-(sulfanylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-(sulfanylmethyl)phenyl]propanamide
PubChem CID176900093
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2,2-dimethyl-N-[4-(sulfanylmethyl)phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1ccc(CS)cc1
InChIInChI=1S/C12H17NOS/c1-12(2,3)11(14)13-10-6-4-9(8-15)5-7-10/h4-7,15H,8H2,1-3H3,(H,13,14)
InChIKeySFCBHDYVSAKUNK-UHFFFAOYSA-N
XLogP3.10
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[4-[[4-(2,2-dimethylpropanoylamino)anilino]methyl]phenyl]methylamino]phenyl]-2,2-dimethylpropanamide
CID 155301754
N-(4-butylphenyl)-2,2-dimethylpropanamide
CID 4601922
2,2-dimethyl-N-[4-[(2-methylhydrazinyl)methyl]phenyl]propanamide
CID 159222275
N-[4-(2-bromo-3-methylbutyl)phenyl]-2,2-dimethylpropanamide
CID 82259470
2,2-dimethyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 2995900
N-[4-(2-aminopropyl)phenyl]-2,2-dimethylpropanamide
CID 82259731
N-[4-[(4-fluorophenyl)methylamino]phenyl]-2,2-dimethylpropanamide
CID 112982446
5-[4-(2,2-dimethylpropanoylamino)phenyl]pentanoic acid
CID 82260196
N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2,2-dimethylpropanamide
CID 46760394
N-[4-(2-amino-4-methylpentyl)phenyl]-2,2-dimethylpropanamide
CID 82259967
N-(4-formamidophenyl)-2,2-dimethylpropanamide
CID 64992582
2,2-dimethyl-N-(4-propan-2-ylphenyl)propanamide
CID 3356940

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-(sulfanylmethyl)phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[4-(sulfanylmethyl)phenyl]propanamide (CID 176900093) is 2,2-dimethyl-N-[4-(sulfanylmethyl)phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-(sulfanylmethyl)phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-(sulfanylmethyl)phenyl]propanamide is CC(C)(C)C(=O)Nc1ccc(CS)cc1.
What is the InChIKey of 2,2-dimethyl-N-[4-(sulfanylmethyl)phenyl]propanamide?
The InChIKey is SFCBHDYVSAKUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-12(2,3)11(14)13-10-6-4-9(8-15)5-7-10/h4-7,15H,8H2,1-3H3,(H,13,14).
What are the key properties of 2,2-dimethyl-N-[4-(sulfanylmethyl)phenyl]propanamide?
2,2-dimethyl-N-[4-(sulfanylmethyl)phenyl]propanamide has a molecular weight of 223.34 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-(sulfanylmethyl)phenyl]propanamide is sourced from PubChem (CID 176900093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).