3-[[2-(4-carbamothioylphenyl)acetyl]-methylamino]-N,2-dimethylpropanamide

C15H21N3O2S — CID 106915569

IUPAC3-[[2-(4-carbamothioylphenyl)acetyl]-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)C(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C15H21N3O2S/c1-10(15(20)17-2)9-18(3)13(19)8-11-4-6-12(7-5-11)14(16)21/h4-7,10H,8-9H2,1-3H3,(H2,16,21)(H,17,20)
InChIKeyBSUSPADCNNJQRE-UHFFFAOYSA-N
MW307.42 g/mol
LogP0.70
Rot. Bonds6

About 3-[[2-(4-carbamothioylphenyl)acetyl]-methylamino]-N,2-dimethylpropanamide

3-[[2-(4-carbamothioylphenyl)acetyl]-methylamino]-N,2-dimethylpropanamide (PubChem CID 106915569) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-[[2-(4-carbamothioylphenyl)acetyl]-methylamino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[[2-(4-carbamothioylphenyl)acetyl]-methylamino]-N,2-dimethylpropanamide
PubChem CID106915569
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name3-[[2-(4-carbamothioylphenyl)acetyl]-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)C(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C15H21N3O2S/c1-10(15(20)17-2)9-18(3)13(19)8-11-4-6-12(7-5-11)14(16)21/h4-7,10H,8-9H2,1-3H3,(H2,16,21)(H,17,20)
InChIKeyBSUSPADCNNJQRE-UHFFFAOYSA-N
XLogP0.70
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-carbamothioylphenoxy)ethyl-methylamino]-N,2-dimethylpropanamide
CID 106915714
2-(4-carbamothioylphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 104551988
2-(4-carbamothioylphenyl)-N-methyl-N-(2-methylsulfanylethyl)acetamide
CID 112659614
4-carbamothioyl-N-(2-hydroxypropyl)-N-methylbenzamide
CID 62336591
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-(3,4-dimethylphenyl)-N-methylacetamide
CID 62537312
3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106915708
N-methyl-N-(2-methylpropyl)-2-[4-(2-methylpropyl)phenyl]acetamide
CID 78853378
N,2-dimethyl-3-[methyl-[2-(methylamino)acetyl]amino]propanamide
CID 103812841
2-[4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]methyl]phenyl]acetic acid
CID 106916306
N-(4-carbamothioylphenyl)-3-[2-hydroxypropyl(methyl)amino]propanamide
CID 62335182
2-(4-carbamothioylphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)acetamide
CID 63589281
2-(4-carbamothioylanilino)-N-methylpropanamide
CID 61467405

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-carbamothioylphenyl)acetyl]-methylamino]-N,2-dimethylpropanamide?
The IUPAC name of 3-[[2-(4-carbamothioylphenyl)acetyl]-methylamino]-N,2-dimethylpropanamide (CID 106915569) is 3-[[2-(4-carbamothioylphenyl)acetyl]-methylamino]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[[2-(4-carbamothioylphenyl)acetyl]-methylamino]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[[2-(4-carbamothioylphenyl)acetyl]-methylamino]-N,2-dimethylpropanamide is CNC(=O)C(C)CN(C)C(=O)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of 3-[[2-(4-carbamothioylphenyl)acetyl]-methylamino]-N,2-dimethylpropanamide?
The InChIKey is BSUSPADCNNJQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-10(15(20)17-2)9-18(3)13(19)8-11-4-6-12(7-5-11)14(16)21/h4-7,10H,8-9H2,1-3H3,(H2,16,21)(H,17,20).
What are the key properties of 3-[[2-(4-carbamothioylphenyl)acetyl]-methylamino]-N,2-dimethylpropanamide?
3-[[2-(4-carbamothioylphenyl)acetyl]-methylamino]-N,2-dimethylpropanamide has a molecular weight of 307.42 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-carbamothioylphenyl)acetyl]-methylamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 106915569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).