2-(4-carbamothioylphenyl)-N-(3-methylsulfanylphenyl)acetamide

C16H16N2OS2 — CID 63589779

IUPAC2-(4-carbamothioylphenyl)-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cc2ccc(C(N)=S)cc2)c1
InChIInChI=1S/C16H16N2OS2/c1-21-14-4-2-3-13(10-14)18-15(19)9-11-5-7-12(8-6-11)16(17)20/h2-8,10H,9H2,1H3,(H2,17,20)(H,18,19)
InChIKeyJNAJOEOGZKZVTM-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.22
Rot. Bonds5

About 2-(4-carbamothioylphenyl)-N-(3-methylsulfanylphenyl)acetamide

2-(4-carbamothioylphenyl)-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 63589779) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-(4-carbamothioylphenyl)-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-carbamothioylphenyl)-N-(3-methylsulfanylphenyl)acetamide
PubChem CID63589779
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC Name2-(4-carbamothioylphenyl)-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cc2ccc(C(N)=S)cc2)c1
InChIInChI=1S/C16H16N2OS2/c1-21-14-4-2-3-13(10-14)18-15(19)9-11-5-7-12(8-6-11)16(17)20/h2-8,10H,9H2,1H3,(H2,17,20)(H,18,19)
InChIKeyJNAJOEOGZKZVTM-UHFFFAOYSA-N
XLogP3.22
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.22
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

2-(4-carbamothioylphenyl)-N-(3-chlorophenyl)acetamide
CID 63589612
N-(3-methylsulfanylphenyl)-2-(2H-tetrazol-5-yl)acetamide
CID 110499506
N-(3-methylsulfanylphenyl)-2-sulfanylacetamide
CID 54336720
2-(4-carbamothioylphenyl)-N-pyridin-4-ylacetamide
CID 63589271
N-(4-carbamothioylphenyl)-2-(3-methylphenyl)acetamide
CID 62387543
2-isocyano-N-(3-methylsulfanylphenyl)acetamide
CID 108814742
4-amino-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
CID 119262097
4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904878
4-(3-methylsulfanylanilino)-4-oxobutanoate
CID 4085618
1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489029
N-(3-methylsulfanylphenyl)-4-(methylsulfonylmethyl)benzamide
CID 8761868

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioylphenyl)-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-(4-carbamothioylphenyl)-N-(3-methylsulfanylphenyl)acetamide (CID 63589779) is 2-(4-carbamothioylphenyl)-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(4-carbamothioylphenyl)-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(4-carbamothioylphenyl)-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)Cc2ccc(C(N)=S)cc2)c1.
What is the InChIKey of 2-(4-carbamothioylphenyl)-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is JNAJOEOGZKZVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS2/c1-21-14-4-2-3-13(10-14)18-15(19)9-11-5-7-12(8-6-11)16(17)20/h2-8,10H,9H2,1H3,(H2,17,20)(H,18,19).
What are the key properties of 2-(4-carbamothioylphenyl)-N-(3-methylsulfanylphenyl)acetamide?
2-(4-carbamothioylphenyl)-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 316.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioylphenyl)-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 63589779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).