N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide

C17H18N2OS — CID 62309630

IUPACN-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(CC(=O)NCc2ccc(C(N)=S)cc2)cc1
InChIInChI=1S/C17H18N2OS/c1-12-2-4-13(5-3-12)10-16(20)19-11-14-6-8-15(9-7-14)17(18)21/h2-9H,10-11H2,1H3,(H2,18,21)(H,19,20)
InChIKeyGVKGBAXVZVGXRK-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.49
Rot. Bonds5

About N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide

N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide (PubChem CID 62309630) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide
PubChem CID62309630
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC NameN-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(CC(=O)NCc2ccc(C(N)=S)cc2)cc1
InChIInChI=1S/C17H18N2OS/c1-12-2-4-13(5-3-12)10-16(20)19-11-14-6-8-15(9-7-14)17(18)21/h2-9H,10-11H2,1H3,(H2,18,21)(H,19,20)
InChIKeyGVKGBAXVZVGXRK-UHFFFAOYSA-N
XLogP2.49
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.49
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-[(4-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309826
N-[[4-(aminomethyl)phenyl]methyl]-2-(4-methylphenyl)acetamide
CID 60917944
2-(4-carbamothioylphenyl)-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 63613534
N-[(4-carbamothioylphenyl)methyl]-2-methoxyacetamide
CID 62309444
2-(4-carbamothioylphenyl)-N-(thiophen-3-ylmethyl)acetamide
CID 63613033
N-(2-amino-2-sulfanylideneethyl)-2-(4-methylphenyl)acetamide
CID 61127296
2-[4-(chloromethyl)phenyl]-N-[(4-methylphenyl)methyl]acetamide
CID 59915565
2-(4-carbamothioylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 63611673
ethyl N-[(4-carbamothioylphenyl)methyl]carbamate
CID 62311623
2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide
CID 83120379
2-(4-acetylphenyl)-N-[(4-acetylphenyl)methyl]acetamide
CID 167869260
N-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide
CID 62309629

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide?
The IUPAC name of N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide (CID 62309630) is N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide.
What is the SMILES notation for N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide?
The canonical SMILES for N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide is Cc1ccc(CC(=O)NCc2ccc(C(N)=S)cc2)cc1.
What is the InChIKey of N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide?
The InChIKey is GVKGBAXVZVGXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-12-2-4-13(5-3-12)10-16(20)19-11-14-6-8-15(9-7-14)17(18)21/h2-9H,10-11H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide?
N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide has a molecular weight of 298.41 g/mol, XLogP of 2.49, 5 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-(4-methylphenyl)acetamide is sourced from PubChem (CID 62309630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).