4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide

C13H19N3O2S2 — CID 63515136

IUPAC4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide
SMILESCN(C)C1CCN(S(=O)(=O)c2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C13H19N3O2S2/c1-15(2)11-7-8-16(9-11)20(17,18)12-5-3-10(4-6-12)13(14)19/h3-6,11H,7-9H2,1-2H3,(H2,14,19)
InChIKeyKJQONISDDWNBNZ-UHFFFAOYSA-N
MW313.45 g/mol
LogP0.65
Rot. Bonds4

About 4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide

4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide (PubChem CID 63515136) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide
PubChem CID63515136
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide
SMILESCN(C)C1CCN(S(=O)(=O)c2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C13H19N3O2S2/c1-15(2)11-7-8-16(9-11)20(17,18)12-5-3-10(4-6-12)13(14)19/h3-6,11H,7-9H2,1-2H3,(H2,14,19)
InChIKeyKJQONISDDWNBNZ-UHFFFAOYSA-N
XLogP0.65
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 63222011
(3S)-1-(benzenesulfonyl)-N,N-dimethylpyrrolidin-3-amine
CID 141202657
5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyridin-2-one
CID 63174689
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 107227408
2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 63164658
4-(1,4-thiazepan-4-ylsulfonyl)benzenecarbothioamide
CID 61419371
4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide
CID 115314215
5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-N-methylpyridin-2-amine
CID 55158021
N,N-dimethyl-1-[4-(methylamino)phenyl]sulfonylpiperidin-4-amine
CID 43586342
1-[4-(4-fluoro-2-phosphanylphenyl)phenyl]sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 143369481
1-(4-bromophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63175057
1-(4-fluorophenyl)sulfonylpiperidine-4-carbothioamide
CID 39426242

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide?
The IUPAC name of 4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide (CID 63515136) is 4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide.
What is the SMILES notation for 4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide?
The canonical SMILES for 4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide is CN(C)C1CCN(S(=O)(=O)c2ccc(C(N)=S)cc2)C1.
What is the InChIKey of 4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide?
The InChIKey is KJQONISDDWNBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-15(2)11-7-8-16(9-11)20(17,18)12-5-3-10(4-6-12)13(14)19/h3-6,11H,7-9H2,1-2H3,(H2,14,19).
What are the key properties of 4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide?
4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide has a molecular weight of 313.45 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide is sourced from PubChem (CID 63515136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).