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

C11H14N2OS2 — CID 82178528

IUPAC2-[(4-carbamothioylphenyl)methylsulfanyl]-N-methylacetamide
SMILESCNC(=O)CSCc1ccc(C(N)=S)cc1
InChIInChI=1S/C11H14N2OS2/c1-13-10(14)7-16-6-8-2-4-9(5-3-8)11(12)15/h2-5H,6-7H2,1H3,(H2,12,15)(H,13,14)
InChIKeyCEZIFXJYKLUTEI-UHFFFAOYSA-N
MW254.38 g/mol
LogP1.30
Rot. Bonds5

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

2-[(4-carbamothioylphenyl)methylsulfanyl]-N-methylacetamide (PubChem CID 82178528) has the molecular formula C11H14N2OS2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 2-[(4-carbamothioylphenyl)methylsulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-carbamothioylphenyl)methylsulfanyl]-N-methylacetamide
PubChem CID82178528
Molecular FormulaC11H14N2OS2
Molecular Weight254.38 g/mol
Exact Mass254.05
IUPAC Name2-[(4-carbamothioylphenyl)methylsulfanyl]-N-methylacetamide
SMILESCNC(=O)CSCc1ccc(C(N)=S)cc1
InChIInChI=1S/C11H14N2OS2/c1-13-10(14)7-16-6-8-2-4-9(5-3-8)11(12)15/h2-5H,6-7H2,1H3,(H2,12,15)(H,13,14)
InChIKeyCEZIFXJYKLUTEI-UHFFFAOYSA-N
XLogP1.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 51.30
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-(hydroxymethyl)phenyl]methylsulfanyl]-N-methylacetamide
CID 83518674
2-[(4-methoxyphenyl)methylsulfanyl]-N-methylacetamide
CID 53279533
N-methyl-2-[(4-propan-2-ylsulfanylphenyl)methylsulfanyl]acetamide
CID 75452413
2-[(4-carbamothioylphenyl)methylsulfonyl]-N-methylacetamide
CID 82178533
4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide
CID 82178386
2-[(4-carbamimidoylphenyl)methylsulfanyl]-N-ethylacetamide
CID 114233800
[2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773184
2-[(4-chloro-3-fluorophenyl)methylsulfanyl]-N-methylacetamide
CID 99831895
3-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid
CID 94804925
N-[(4-carbamothioylphenyl)methyl]-2-methoxyacetamide
CID 62309444
4-[3-(dimethylamino)propylsulfanylmethyl]benzenecarbothioamide
CID 82178615
2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfanyl]-N-methylacetamide
CID 114231754

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamothioylphenyl)methylsulfanyl]-N-methylacetamide?
The IUPAC name of 2-[(4-carbamothioylphenyl)methylsulfanyl]-N-methylacetamide (CID 82178528) is 2-[(4-carbamothioylphenyl)methylsulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[(4-carbamothioylphenyl)methylsulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[(4-carbamothioylphenyl)methylsulfanyl]-N-methylacetamide is CNC(=O)CSCc1ccc(C(N)=S)cc1.
What is the InChIKey of 2-[(4-carbamothioylphenyl)methylsulfanyl]-N-methylacetamide?
The InChIKey is CEZIFXJYKLUTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS2/c1-13-10(14)7-16-6-8-2-4-9(5-3-8)11(12)15/h2-5H,6-7H2,1H3,(H2,12,15)(H,13,14).
What are the key properties of 2-[(4-carbamothioylphenyl)methylsulfanyl]-N-methylacetamide?
2-[(4-carbamothioylphenyl)methylsulfanyl]-N-methylacetamide has a molecular weight of 254.38 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamothioylphenyl)methylsulfanyl]-N-methylacetamide is sourced from PubChem (CID 82178528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).