3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide

C14H21N3O2S2 — CID 61000146

IUPAC3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
SMILESCN1CCC(CNS(=O)(=O)Cc2cccc(C(N)=S)c2)C1
InChIInChI=1S/C14H21N3O2S2/c1-17-6-5-12(9-17)8-16-21(18,19)10-11-3-2-4-13(7-11)14(15)20/h2-4,7,12,16H,5-6,8-10H2,1H3,(H2,15,20)
InChIKeyYLZGZZBSGODSPB-UHFFFAOYSA-N
MW327.47 g/mol
LogP0.69
Rot. Bonds6

About 3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide

3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide (PubChem CID 61000146) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
PubChem CID61000146
Molecular FormulaC14H21N3O2S2
Molecular Weight327.47 g/mol
Exact Mass327.11
IUPAC Name3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
SMILESCN1CCC(CNS(=O)(=O)Cc2cccc(C(N)=S)c2)C1
InChIInChI=1S/C14H21N3O2S2/c1-17-6-5-12(9-17)8-16-21(18,19)10-11-3-2-4-13(7-11)14(15)20/h2-4,7,12,16H,5-6,8-10H2,1H3,(H2,15,20)
InChIKeyYLZGZZBSGODSPB-UHFFFAOYSA-N
XLogP0.69
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61000252
3-[(1-methylpiperidin-3-yl)sulfamoylmethyl]benzenecarbothioamide
CID 61222557
3-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 60857196
3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide
CID 60999163
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]benzenecarbothioamide
CID 63273988
1-(3-aminophenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]methanesulfonamide
CID 60855317
3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide
CID 60999418
3-[(2,3-dimethylcyclopentyl)sulfamoylmethyl]benzenecarbothioamide
CID 64910438
3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide
CID 79360149
3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide
CID 54897473
2-[4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]phenyl]ethanethioamide
CID 79185810
3-[(4-methylmorpholin-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 79083016

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide?
The IUPAC name of 3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide (CID 61000146) is 3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide?
The canonical SMILES for 3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide is CN1CCC(CNS(=O)(=O)Cc2cccc(C(N)=S)c2)C1.
What is the InChIKey of 3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide?
The InChIKey is YLZGZZBSGODSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-17-6-5-12(9-17)8-16-21(18,19)10-11-3-2-4-13(7-11)14(15)20/h2-4,7,12,16H,5-6,8-10H2,1H3,(H2,15,20).
What are the key properties of 3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide?
3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide has a molecular weight of 327.47 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide is sourced from PubChem (CID 61000146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).