3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide

C15H22N2O2S2 — CID 79360149

IUPAC3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide
SMILESCC1(C)C(NS(=O)(=O)Cc2cccc(C(N)=S)c2)C1(C)C
InChIInChI=1S/C15H22N2O2S2/c1-14(2)13(15(14,3)4)17-21(18,19)9-10-6-5-7-11(8-10)12(16)20/h5-8,13,17H,9H2,1-4H3,(H2,16,20)
InChIKeyHFZXMQAEQUQCQV-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.17
Rot. Bonds5

About 3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide

3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide (PubChem CID 79360149) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide
PubChem CID79360149
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide
SMILESCC1(C)C(NS(=O)(=O)Cc2cccc(C(N)=S)c2)C1(C)C
InChIInChI=1S/C15H22N2O2S2/c1-14(2)13(15(14,3)4)17-21(18,19)9-10-6-5-7-11(8-10)12(16)20/h5-8,13,17H,9H2,1-4H3,(H2,16,20)
InChIKeyHFZXMQAEQUQCQV-UHFFFAOYSA-N
XLogP2.17
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-aminophenyl)-N-(2,2,3,3-tetramethylcyclopropyl)methanesulfonamide
CID 79351600
3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide
CID 60999163
3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide
CID 60999418
3-[(2,3-dimethylcyclopentyl)sulfamoylmethyl]benzenecarbothioamide
CID 64910438
3-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329101
3-[(1-methylpiperidin-3-yl)sulfamoylmethyl]benzenecarbothioamide
CID 61222557
3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide
CID 54897473
ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate
CID 61000145
3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 104761760
3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61000252
3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 61467887
3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 61000146

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide?
The IUPAC name of 3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide (CID 79360149) is 3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide?
The canonical SMILES for 3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide is CC1(C)C(NS(=O)(=O)Cc2cccc(C(N)=S)c2)C1(C)C.
What is the InChIKey of 3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide?
The InChIKey is HFZXMQAEQUQCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-14(2)13(15(14,3)4)17-21(18,19)9-10-6-5-7-11(8-10)12(16)20/h5-8,13,17H,9H2,1-4H3,(H2,16,20).
What are the key properties of 3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide?
3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide has a molecular weight of 326.49 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide is sourced from PubChem (CID 79360149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).