2-(dicyclopropylmethylsulfamoylmethyl)benzenecarbothioamide

C15H20N2O2S2 — CID 61480569

IUPAC2-(dicyclopropylmethylsulfamoylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1CS(=O)(=O)NC(C1CC1)C1CC1
InChIInChI=1S/C15H20N2O2S2/c16-15(20)13-4-2-1-3-12(13)9-21(18,19)17-14(10-5-6-10)11-7-8-11/h1-4,10-11,14,17H,5-9H2,(H2,16,20)
InChIKeyCPNILWFOHYJYFC-UHFFFAOYSA-N
MW324.47 g/mol
LogP1.93
Rot. Bonds7

About 2-(dicyclopropylmethylsulfamoylmethyl)benzenecarbothioamide

2-(dicyclopropylmethylsulfamoylmethyl)benzenecarbothioamide (PubChem CID 61480569) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-(dicyclopropylmethylsulfamoylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(dicyclopropylmethylsulfamoylmethyl)benzenecarbothioamide
PubChem CID61480569
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name2-(dicyclopropylmethylsulfamoylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1CS(=O)(=O)NC(C1CC1)C1CC1
InChIInChI=1S/C15H20N2O2S2/c16-15(20)13-4-2-1-3-12(13)9-21(18,19)17-14(10-5-6-10)11-7-8-11/h1-4,10-11,14,17H,5-9H2,(H2,16,20)
InChIKeyCPNILWFOHYJYFC-UHFFFAOYSA-N
XLogP1.93
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.93
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-(oxolan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 80714277
2-[(2-carbamothioylphenyl)methylsulfonylamino]acetamide
CID 28518424
2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide
CID 43310613
2-[(2-iodophenyl)sulfamoylmethyl]benzenecarbothioamide
CID 28978442
2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 63960014
2-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 63563743
2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide
CID 60808191
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoylmethyl]benzenecarbothioamide
CID 43547743
4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920118
2-[(4-hydroxy-3-methylpiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 114678614
2-[(5-methyl-1,3-thiazol-2-yl)sulfamoylmethyl]benzenecarbothioamide
CID 29294145
1-[3-(aminomethyl)phenyl]-N-(dicyclopropylmethyl)methanesulfonamide
CID 61482657

Frequently Asked Questions

What is the IUPAC name of 2-(dicyclopropylmethylsulfamoylmethyl)benzenecarbothioamide?
The IUPAC name of 2-(dicyclopropylmethylsulfamoylmethyl)benzenecarbothioamide (CID 61480569) is 2-(dicyclopropylmethylsulfamoylmethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(dicyclopropylmethylsulfamoylmethyl)benzenecarbothioamide?
The canonical SMILES for 2-(dicyclopropylmethylsulfamoylmethyl)benzenecarbothioamide is NC(=S)c1ccccc1CS(=O)(=O)NC(C1CC1)C1CC1.
What is the InChIKey of 2-(dicyclopropylmethylsulfamoylmethyl)benzenecarbothioamide?
The InChIKey is CPNILWFOHYJYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c16-15(20)13-4-2-1-3-12(13)9-21(18,19)17-14(10-5-6-10)11-7-8-11/h1-4,10-11,14,17H,5-9H2,(H2,16,20).
What are the key properties of 2-(dicyclopropylmethylsulfamoylmethyl)benzenecarbothioamide?
2-(dicyclopropylmethylsulfamoylmethyl)benzenecarbothioamide has a molecular weight of 324.47 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dicyclopropylmethylsulfamoylmethyl)benzenecarbothioamide is sourced from PubChem (CID 61480569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).