2-[(4-carbamothioylphenyl)methylsulfonyl]-N-methylacetamide

C11H14N2O3S2 — CID 82178533

IUPAC2-[(4-carbamothioylphenyl)methylsulfonyl]-N-methylacetamide
SMILESCNC(=O)CS(=O)(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C11H14N2O3S2/c1-13-10(14)7-18(15,16)6-8-2-4-9(5-3-8)11(12)17/h2-5H,6-7H2,1H3,(H2,12,17)(H,13,14)
InChIKeyNNPFGLKLACLCAX-UHFFFAOYSA-N
MW286.38 g/mol
LogP-0.02
Rot. Bonds5

About 2-[(4-carbamothioylphenyl)methylsulfonyl]-N-methylacetamide

2-[(4-carbamothioylphenyl)methylsulfonyl]-N-methylacetamide (PubChem CID 82178533) has the molecular formula C11H14N2O3S2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[(4-carbamothioylphenyl)methylsulfonyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-carbamothioylphenyl)methylsulfonyl]-N-methylacetamide
PubChem CID82178533
Molecular FormulaC11H14N2O3S2
Molecular Weight286.38 g/mol
Exact Mass286.04
IUPAC Name2-[(4-carbamothioylphenyl)methylsulfonyl]-N-methylacetamide
SMILESCNC(=O)CS(=O)(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C11H14N2O3S2/c1-13-10(14)7-18(15,16)6-8-2-4-9(5-3-8)11(12)17/h2-5H,6-7H2,1H3,(H2,12,17)(H,13,14)
InChIKeyNNPFGLKLACLCAX-UHFFFAOYSA-N
XLogP-0.02
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-carbamothioylphenyl)methylsulfanyl]-N-methylacetamide
CID 82178528
2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid
CID 82177740
4-[(2-methylphenyl)methylsulfonylmethyl]benzenecarbothioamide
CID 94804904
2-[(4-carbamothioylphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 82178684
4-[[methyl(2-methylsulfonylethyl)sulfamoyl]methyl]benzenecarbothioamide
CID 79845686
2-[(4-methylphenyl)methylsulfonyl]ethanethioamide
CID 82182371
4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide
CID 63004382
2-[(3-chlorophenyl)methylsulfonyl]-N-methylacetamide
CID 47162178
4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide
CID 60926699
4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 28524624
2-[(4-aminophenyl)methylsulfonyl]acetohydrazide
CID 82177500
4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329112

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamothioylphenyl)methylsulfonyl]-N-methylacetamide?
The IUPAC name of 2-[(4-carbamothioylphenyl)methylsulfonyl]-N-methylacetamide (CID 82178533) is 2-[(4-carbamothioylphenyl)methylsulfonyl]-N-methylacetamide.
What is the SMILES notation for 2-[(4-carbamothioylphenyl)methylsulfonyl]-N-methylacetamide?
The canonical SMILES for 2-[(4-carbamothioylphenyl)methylsulfonyl]-N-methylacetamide is CNC(=O)CS(=O)(=O)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of 2-[(4-carbamothioylphenyl)methylsulfonyl]-N-methylacetamide?
The InChIKey is NNPFGLKLACLCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S2/c1-13-10(14)7-18(15,16)6-8-2-4-9(5-3-8)11(12)17/h2-5H,6-7H2,1H3,(H2,12,17)(H,13,14).
What are the key properties of 2-[(4-carbamothioylphenyl)methylsulfonyl]-N-methylacetamide?
2-[(4-carbamothioylphenyl)methylsulfonyl]-N-methylacetamide has a molecular weight of 286.38 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamothioylphenyl)methylsulfonyl]-N-methylacetamide is sourced from PubChem (CID 82178533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).