3-[(2,2-dimethylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide

C14H20N2O2S2 — CID 63217375

IUPAC3-[(2,2-dimethylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide
SMILESCC1(C)CCCN1S(=O)(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C14H20N2O2S2/c1-14(2)7-4-8-16(14)20(17,18)10-11-5-3-6-12(9-11)13(15)19/h3,5-6,9H,4,7-8,10H2,1-2H3,(H2,15,19)
InChIKeyZSAGNZQCYNXYSM-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.03
Rot. Bonds4

About 3-[(2,2-dimethylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide

3-[(2,2-dimethylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide (PubChem CID 63217375) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 3-[(2,2-dimethylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(2,2-dimethylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide
PubChem CID63217375
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name3-[(2,2-dimethylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide
SMILESCC1(C)CCCN1S(=O)(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C14H20N2O2S2/c1-14(2)7-4-8-16(14)20(17,18)10-11-5-3-6-12(9-11)13(15)19/h3,5-6,9H,4,7-8,10H2,1-2H3,(H2,15,19)
InChIKeyZSAGNZQCYNXYSM-UHFFFAOYSA-N
XLogP2.03
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.03
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-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 66085587
3-[(4-methoxypiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 61000254
3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide
CID 79360149
3-[(1-methylpiperidin-3-yl)sulfamoylmethyl]benzenecarbothioamide
CID 61222557
3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 81096786
3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide
CID 60999163
3-(2-methylprop-2-enylsulfonylmethyl)benzenecarbothioamide
CID 82178456
3-[(pyrrolidin-1-ylsulfonylamino)methyl]benzenecarbothioamide
CID 55062659
3-[(1-methylcyclopentyl)sulfamoylmethyl]benzoic acid
CID 61365990
3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24694260
3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 61000146
3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide
CID 60999418

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide?
The IUPAC name of 3-[(2,2-dimethylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide (CID 63217375) is 3-[(2,2-dimethylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(2,2-dimethylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide?
The canonical SMILES for 3-[(2,2-dimethylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide is CC1(C)CCCN1S(=O)(=O)Cc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[(2,2-dimethylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide?
The InChIKey is ZSAGNZQCYNXYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-14(2)7-4-8-16(14)20(17,18)10-11-5-3-6-12(9-11)13(15)19/h3,5-6,9H,4,7-8,10H2,1-2H3,(H2,15,19).
What are the key properties of 3-[(2,2-dimethylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide?
3-[(2,2-dimethylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide has a molecular weight of 312.46 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide is sourced from PubChem (CID 63217375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).