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

C17H18N2OS2 — CID 39159104

IUPAC2-[(2-carbamothioylphenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCc2ccccc2C(N)=S)cc1
InChIInChI=1S/C17H18N2OS2/c1-12-6-8-14(9-7-12)19-16(20)11-22-10-13-4-2-3-5-15(13)17(18)21/h2-9H,10-11H2,1H3,(H2,18,21)(H,19,20)
InChIKeyJNKHGYMQXCELJC-UHFFFAOYSA-N
MW330.48 g/mol
LogP3.50
Rot. Bonds6

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

2-[(2-carbamothioylphenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 39159104) has the molecular formula C17H18N2OS2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-[(2-carbamothioylphenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-carbamothioylphenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID39159104
Molecular FormulaC17H18N2OS2
Molecular Weight330.48 g/mol
Exact Mass330.09
IUPAC Name2-[(2-carbamothioylphenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCc2ccccc2C(N)=S)cc1
InChIInChI=1S/C17H18N2OS2/c1-12-6-8-14(9-7-12)19-16(20)11-22-10-13-4-2-3-5-15(13)17(18)21/h2-9H,10-11H2,1H3,(H2,18,21)(H,19,20)
InChIKeyJNKHGYMQXCELJC-UHFFFAOYSA-N
XLogP3.50
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 53.50
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

N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanylacetamide
CID 8880850
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
2-[(2-methylphenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 875299
2-[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9339469
2-[2-(4-methylanilino)-2-oxoethyl]benzoic acid
CID 12558883
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]benzamide
CID 958766
2-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]benzamide
CID 126032735
N-(4-butylphenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 2206380
4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 2239528
2-[(4-methylphenyl)methylsulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 9314343
2-[(3-bromophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7699280
2-[(3-chlorophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 875851

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carbamothioylphenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(2-carbamothioylphenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide (CID 39159104) is 2-[(2-carbamothioylphenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2-carbamothioylphenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(2-carbamothioylphenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSCc2ccccc2C(N)=S)cc1.
What is the InChIKey of 2-[(2-carbamothioylphenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is JNKHGYMQXCELJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS2/c1-12-6-8-14(9-7-12)19-16(20)11-22-10-13-4-2-3-5-15(13)17(18)21/h2-9H,10-11H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of 2-[(2-carbamothioylphenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide?
2-[(2-carbamothioylphenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 330.48 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carbamothioylphenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 39159104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).