4-[(2-methylphenyl)methylsulfonylmethyl]benzenecarbothioamide

C16H17NO2S2 — CID 94804904

IUPAC4-[(2-methylphenyl)methylsulfonylmethyl]benzenecarbothioamide
SMILESCc1ccccc1CS(=O)(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C16H17NO2S2/c1-12-4-2-3-5-15(12)11-21(18,19)10-13-6-8-14(9-7-13)16(17)20/h2-9H,10-11H2,1H3,(H2,17,20)
InChIKeyVQPJCYIWWAQALF-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.74
Rot. Bonds5

About 4-[(2-methylphenyl)methylsulfonylmethyl]benzenecarbothioamide

4-[(2-methylphenyl)methylsulfonylmethyl]benzenecarbothioamide (PubChem CID 94804904) has the molecular formula C16H17NO2S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methylsulfonylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-methylphenyl)methylsulfonylmethyl]benzenecarbothioamide
PubChem CID94804904
Molecular FormulaC16H17NO2S2
Molecular Weight319.45 g/mol
Exact Mass319.07
IUPAC Name4-[(2-methylphenyl)methylsulfonylmethyl]benzenecarbothioamide
SMILESCc1ccccc1CS(=O)(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C16H17NO2S2/c1-12-4-2-3-5-15(12)11-21(18,19)10-13-6-8-14(9-7-13)16(17)20/h2-9H,10-11H2,1H3,(H2,17,20)
InChIKeyVQPJCYIWWAQALF-UHFFFAOYSA-N
XLogP2.74
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid
CID 60710313
2-[(4-carbamothioylphenyl)methylsulfonyl]-N-methylacetamide
CID 82178533
[2-fluoro-3-[(2-methylphenyl)methylsulfonylmethyl]phenyl]methanamine
CID 107120125
4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide
CID 62971224
2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid
CID 82177740
(2-methylphenyl)methanesulfonamide;hydrochloride
CID 70129297
2-[(4-carbamothioylphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 82178684
4-(benzylsulfonylmethyl)benzoic acid
CID 43444416
2-[(4-methylphenyl)methylsulfonyl]ethanethioamide
CID 82182371
4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide
CID 60926699
4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 28524624
2-methyl-4-[(2-methylphenyl)methylsulfonyl]butan-2-ol
CID 111799647

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methylsulfonylmethyl]benzenecarbothioamide?
The IUPAC name of 4-[(2-methylphenyl)methylsulfonylmethyl]benzenecarbothioamide (CID 94804904) is 4-[(2-methylphenyl)methylsulfonylmethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(2-methylphenyl)methylsulfonylmethyl]benzenecarbothioamide?
The canonical SMILES for 4-[(2-methylphenyl)methylsulfonylmethyl]benzenecarbothioamide is Cc1ccccc1CS(=O)(=O)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[(2-methylphenyl)methylsulfonylmethyl]benzenecarbothioamide?
The InChIKey is VQPJCYIWWAQALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S2/c1-12-4-2-3-5-15(12)11-21(18,19)10-13-6-8-14(9-7-13)16(17)20/h2-9H,10-11H2,1H3,(H2,17,20).
What are the key properties of 4-[(2-methylphenyl)methylsulfonylmethyl]benzenecarbothioamide?
4-[(2-methylphenyl)methylsulfonylmethyl]benzenecarbothioamide has a molecular weight of 319.45 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methylsulfonylmethyl]benzenecarbothioamide is sourced from PubChem (CID 94804904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).