3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]benzenecarbothioamide

C14H21N3O2S2 — CID 63273988

IUPAC3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]benzenecarbothioamide
SMILESCN1CCC(CN(C)S(=O)(=O)c2cccc(C(N)=S)c2)C1
InChIInChI=1S/C14H21N3O2S2/c1-16-7-6-11(9-16)10-17(2)21(18,19)13-5-3-4-12(8-13)14(15)20/h3-5,8,11H,6-7,9-10H2,1-2H3,(H2,15,20)
InChIKeyVHZHDSWPBHNGOQ-UHFFFAOYSA-N
MW327.47 g/mol
LogP0.89
Rot. Bonds5

About 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]benzenecarbothioamide

3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]benzenecarbothioamide (PubChem CID 63273988) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]benzenecarbothioamide
PubChem CID63273988
Molecular FormulaC14H21N3O2S2
Molecular Weight327.47 g/mol
Exact Mass327.11
IUPAC Name3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]benzenecarbothioamide
SMILESCN1CCC(CN(C)S(=O)(=O)c2cccc(C(N)=S)c2)C1
InChIInChI=1S/C14H21N3O2S2/c1-16-7-6-11(9-16)10-17(2)21(18,19)13-5-3-4-12(8-13)14(15)20/h3-5,8,11H,6-7,9-10H2,1-2H3,(H2,15,20)
InChIKeyVHZHDSWPBHNGOQ-UHFFFAOYSA-N
XLogP0.89
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 50.89
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

3-acetyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 63274742
3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide
CID 63706866
4-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 82843657
3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide
CID 60890642
2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 43375348
3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 61000146
3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199759
3-amino-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 63275930
3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide
CID 114949421
3-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 60857196
2-(ethylamino)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-sulfonamide
CID 63275008
3-[(4-methylmorpholin-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 79083016

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]benzenecarbothioamide (CID 63273988) is 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]benzenecarbothioamide is CN1CCC(CN(C)S(=O)(=O)c2cccc(C(N)=S)c2)C1.
What is the InChIKey of 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]benzenecarbothioamide?
The InChIKey is VHZHDSWPBHNGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-16-7-6-11(9-16)10-17(2)21(18,19)13-5-3-4-12(8-13)14(15)20/h3-5,8,11H,6-7,9-10H2,1-2H3,(H2,15,20).
What are the key properties of 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]benzenecarbothioamide?
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]benzenecarbothioamide has a molecular weight of 327.47 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 63273988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).