N-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide

C13H18N2OS — CID 62309629

IUPACN-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H18N2OS/c1-13(2,3)12(16)15-8-9-4-6-10(7-5-9)11(14)17/h4-7H,8H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyAWZWYDSJPBNAKL-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.98
Rot. Bonds3

About N-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide

N-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide (PubChem CID 62309629) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide
PubChem CID62309629
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H18N2OS/c1-13(2,3)12(16)15-8-9-4-6-10(7-5-9)11(14)17/h4-7H,8H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyAWZWYDSJPBNAKL-UHFFFAOYSA-N
XLogP1.98
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-methylpropyl)-4-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 119626861
3-[(4-carbamothioylphenyl)methyl]-1,1-dimethylurea
CID 79154856
ethyl N-[(4-carbamothioylphenyl)methyl]carbamate
CID 62311623
N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide
CID 62309630
N-[(4-carbamothioylphenyl)methyl]-2-methoxyacetamide
CID 62309444
methyl 4-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-4-oxobutanoate
CID 160754941
N-[(4-carbamothioylphenyl)methyl]-2-propylpentanamide
CID 82984144
N-[[4-(4,4-dimethyl-3-oxopentyl)phenyl]methyl]-2,2-dimethylpropanamide
CID 158144482
N-[(4-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309826
N-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 120655760
N-[(4-carbamothioylphenyl)methyl]cyclooctanecarboxamide
CID 65018764
N-(1-amino-2,4-dimethylpentan-2-yl)-4-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 119598107

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide (CID 62309629) is N-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCc1ccc(C(N)=S)cc1.
What is the InChIKey of N-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide?
The InChIKey is AWZWYDSJPBNAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-13(2,3)12(16)15-8-9-4-6-10(7-5-9)11(14)17/h4-7H,8H2,1-3H3,(H2,14,17)(H,15,16).
What are the key properties of N-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide?
N-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide has a molecular weight of 250.37 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 62309629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).