2,2-dimethyl-N-[2-[phenyl(sulfanyl)methyl]phenyl]propanamide

C18H21NOS — CID 10828026

IUPAC2,2-dimethyl-N-[2-[phenyl(sulfanyl)methyl]phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1ccccc1C(S)c1ccccc1
InChIInChI=1S/C18H21NOS/c1-18(2,3)17(20)19-15-12-8-7-11-14(15)16(21)13-9-5-4-6-10-13/h4-12,16,21H,1-3H3,(H,19,20)
InChIKeyVMGMUQWHHCDJFN-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.69
Rot. Bonds3

About 2,2-dimethyl-N-[2-[phenyl(sulfanyl)methyl]phenyl]propanamide

2,2-dimethyl-N-[2-[phenyl(sulfanyl)methyl]phenyl]propanamide (PubChem CID 10828026) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[phenyl(sulfanyl)methyl]phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[phenyl(sulfanyl)methyl]phenyl]propanamide
PubChem CID10828026
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name2,2-dimethyl-N-[2-[phenyl(sulfanyl)methyl]phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1ccccc1C(S)c1ccccc1
InChIInChI=1S/C18H21NOS/c1-18(2,3)17(20)19-15-12-8-7-11-14(15)16(21)13-9-5-4-6-10-13/h4-12,16,21H,1-3H3,(H,19,20)
InChIKeyVMGMUQWHHCDJFN-UHFFFAOYSA-N
XLogP4.69
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.69
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

2,2-dimethyl-N-[2-[(R)-phenyl(trimethylstannyl)methyl]phenyl]propanamide
CID 177388876
N-[2-(1-bromoethyl)phenyl]-2,2-dimethylpropanamide
CID 114315470
N-[2-[(1R)-1-(1-hydroxycyclohexyl)ethyl]phenyl]-2,2-dimethylpropanamide
CID 15274526
2,2-dimethyl-N-[2-[(2S)-tridecan-2-yl]phenyl]propanamide
CID 15274530
N-[2,3-bis(2,2-dimethylpropanoylamino)phenyl]-2,2-dimethylpropanamide
CID 141287633
N-[2-(2-chloro-2-phenylethyl)phenyl]-2,2-dimethylpropanamide;N-[2-(2-hydroxy-2-phenylethyl)phenyl]-2,2-dimethylpropanamide
CID 70464559
2,2-dimethyl-N-(1-phenylethyl)propanamide
CID 4252554
1-methoxy-3,3-dimethyl-1-phenylbutan-2-one
CID 58533113
2-(2,2-dimethylpropanoylamino)-6-propan-2-ylsulfanylbenzoic acid
CID 134095661
methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
N-[2-(difluoromethylsulfonyl)phenyl]-2,2-dimethylpropanamide
CID 60630209
N-[5-[(2-hydroxy-2-phenylacetyl)amino]-2-methylphenyl]-2,2-dimethylpropanamide
CID 111538465

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-[phenyl(sulfanyl)methyl]phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2-[phenyl(sulfanyl)methyl]phenyl]propanamide (CID 10828026) is 2,2-dimethyl-N-[2-[phenyl(sulfanyl)methyl]phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[phenyl(sulfanyl)methyl]phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2-[phenyl(sulfanyl)methyl]phenyl]propanamide is CC(C)(C)C(=O)Nc1ccccc1C(S)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-N-[2-[phenyl(sulfanyl)methyl]phenyl]propanamide?
The InChIKey is VMGMUQWHHCDJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-18(2,3)17(20)19-15-12-8-7-11-14(15)16(21)13-9-5-4-6-10-13/h4-12,16,21H,1-3H3,(H,19,20).
What are the key properties of 2,2-dimethyl-N-[2-[phenyl(sulfanyl)methyl]phenyl]propanamide?
2,2-dimethyl-N-[2-[phenyl(sulfanyl)methyl]phenyl]propanamide has a molecular weight of 299.44 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[phenyl(sulfanyl)methyl]phenyl]propanamide is sourced from PubChem (CID 10828026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).