3-[(1-methylcyclobutyl)sulfamoyl]benzenecarbothioamide

C12H16N2O2S2 — CID 113485525

IUPAC3-[(1-methylcyclobutyl)sulfamoyl]benzenecarbothioamide
SMILESCC1(NS(=O)(=O)c2cccc(C(N)=S)c2)CCC1
InChIInChI=1S/C12H16N2O2S2/c1-12(6-3-7-12)14-18(15,16)10-5-2-4-9(8-10)11(13)17/h2,4-5,8,14H,3,6-7H2,1H3,(H2,13,17)
InChIKeyJWCSVMIYHXPZRS-UHFFFAOYSA-N
MW284.41 g/mol
LogP1.54
Rot. Bonds4

About 3-[(1-methylcyclobutyl)sulfamoyl]benzenecarbothioamide

3-[(1-methylcyclobutyl)sulfamoyl]benzenecarbothioamide (PubChem CID 113485525) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 3-[(1-methylcyclobutyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(1-methylcyclobutyl)sulfamoyl]benzenecarbothioamide
PubChem CID113485525
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name3-[(1-methylcyclobutyl)sulfamoyl]benzenecarbothioamide
SMILESCC1(NS(=O)(=O)c2cccc(C(N)=S)c2)CCC1
InChIInChI=1S/C12H16N2O2S2/c1-12(6-3-7-12)14-18(15,16)10-5-2-4-9(8-10)11(13)17/h2,4-5,8,14H,3,6-7H2,1H3,(H2,13,17)
InChIKeyJWCSVMIYHXPZRS-UHFFFAOYSA-N
XLogP1.54
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 51.54
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

3-[(1-methylcyclobutyl)sulfamoyl]benzoic acid
CID 113485339
3-(hydroxymethyl)-N-(1-methylcyclobutyl)benzenesulfonamide
CID 113486170
3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 43131461
2-fluoro-5-[(1-methylcyclohexyl)sulfamoyl]benzenecarbothioamide
CID 63288656
3-[(1-methylcyclopentyl)sulfamoyl]benzenesulfonyl fluoride
CID 114958356
3-(cyclopentylsulfamoyl)benzenecarbothioamide
CID 24690582
3-(cycloheptylsulfamoyl)benzenecarbothioamide
CID 43346188
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710
3-[(3-methylcyclobutyl)sulfamoyl]benzenecarbothioamide
CID 113467242
3-(butan-2-ylsulfamoyl)benzenecarbothioamide
CID 24711607
3-bromo-N-(1-methylcyclopropyl)benzenesulfonamide
CID 115634617
3-[(2-iodophenyl)sulfamoyl]benzenecarbothioamide
CID 28978447

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylcyclobutyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-[(1-methylcyclobutyl)sulfamoyl]benzenecarbothioamide (CID 113485525) is 3-[(1-methylcyclobutyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(1-methylcyclobutyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-[(1-methylcyclobutyl)sulfamoyl]benzenecarbothioamide is CC1(NS(=O)(=O)c2cccc(C(N)=S)c2)CCC1.
What is the InChIKey of 3-[(1-methylcyclobutyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is JWCSVMIYHXPZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-12(6-3-7-12)14-18(15,16)10-5-2-4-9(8-10)11(13)17/h2,4-5,8,14H,3,6-7H2,1H3,(H2,13,17).
What are the key properties of 3-[(1-methylcyclobutyl)sulfamoyl]benzenecarbothioamide?
3-[(1-methylcyclobutyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 284.41 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylcyclobutyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 113485525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).