2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide

C14H20N2O2S3 — CID 106920364

IUPAC2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NCC2CCSCC2)ccc1C(N)=S
InChIInChI=1S/C14H20N2O2S3/c1-10-8-12(2-3-13(10)14(15)19)21(17,18)16-9-11-4-6-20-7-5-11/h2-3,8,11,16H,4-7,9H2,1H3,(H2,15,19)
InChIKeyNSLFRKWMSDNBMU-UHFFFAOYSA-N
MW344.53 g/mol
LogP2.05
Rot. Bonds5

About 2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide

2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide (PubChem CID 106920364) has the molecular formula C14H20N2O2S3 and a molecular weight of 344.53 g/mol. Its IUPAC name is 2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide
PubChem CID106920364
Molecular FormulaC14H20N2O2S3
Molecular Weight344.53 g/mol
Exact Mass344.07
IUPAC Name2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NCC2CCSCC2)ccc1C(N)=S
InChIInChI=1S/C14H20N2O2S3/c1-10-8-12(2-3-13(10)14(15)19)21(17,18)16-9-11-4-6-20-7-5-11/h2-3,8,11,16H,4-7,9H2,1H3,(H2,15,19)
InChIKeyNSLFRKWMSDNBMU-UHFFFAOYSA-N
XLogP2.05
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 52.05
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

4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920025
4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920118
2-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106920293
2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide
CID 106920339
2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide
CID 106920150
2-methyl-4-(oxan-4-ylsulfamoyl)benzenecarbothioamide
CID 106920065
4-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-methylbenzenecarbothioamide
CID 106920245
4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920372
4-chloro-3-(methylaminomethyl)-N-(thian-4-ylmethyl)benzenesulfonamide
CID 106078532
2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide
CID 106920370
2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329096
4-(4-ethylpiperidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide
CID 106920091

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide (CID 106920364) is 2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide is Cc1cc(S(=O)(=O)NCC2CCSCC2)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide?
The InChIKey is NSLFRKWMSDNBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S3/c1-10-8-12(2-3-13(10)14(15)19)21(17,18)16-9-11-4-6-20-7-5-11/h2-3,8,11,16H,4-7,9H2,1H3,(H2,15,19).
What are the key properties of 2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide?
2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide has a molecular weight of 344.53 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 106920364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).