3-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]benzenecarbothioamide

C14H21N3O2S2 — CID 60857196

IUPAC3-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCCN1CCC(CNS(=O)(=O)c2cccc(C(N)=S)c2)C1
InChIInChI=1S/C14H21N3O2S2/c1-2-17-7-6-11(10-17)9-16-21(18,19)13-5-3-4-12(8-13)14(15)20/h3-5,8,11,16H,2,6-7,9-10H2,1H3,(H2,15,20)
InChIKeyITZFBDMCCYADRS-UHFFFAOYSA-N
MW327.47 g/mol
LogP0.94
Rot. Bonds6

About 3-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]benzenecarbothioamide

3-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]benzenecarbothioamide (PubChem CID 60857196) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]benzenecarbothioamide
PubChem CID60857196
Molecular FormulaC14H21N3O2S2
Molecular Weight327.47 g/mol
Exact Mass327.11
IUPAC Name3-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCCN1CCC(CNS(=O)(=O)c2cccc(C(N)=S)c2)C1
InChIInChI=1S/C14H21N3O2S2/c1-2-17-7-6-11(10-17)9-16-21(18,19)13-5-3-4-12(8-13)14(15)20/h3-5,8,11,16H,2,6-7,9-10H2,1H3,(H2,15,20)
InChIKeyITZFBDMCCYADRS-UHFFFAOYSA-N
XLogP0.94
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 ≤ 50.94
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-[(4-methylmorpholin-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 79083016
3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 61000146
4-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 60860756
3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methoxybenzenesulfonamide
CID 60857328
2-[3-[(1-ethylpiperidin-3-yl)methylsulfamoyl]phenyl]acetic acid
CID 146108649
N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(1-hydroxyethyl)benzenesulfonamide
CID 60855885
4-(ethylamino)-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 62146860
1-(3-aminophenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]methanesulfonamide
CID 60855317
3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 81042057
N-[(1-ethylpyrrolidin-3-yl)methyl]-2,3-dihydro-1H-indole-5-sulfonamide
CID 60855529
N-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-2,3-dihydro-1H-indole-5-sulfonamide
CID 93343039
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]benzenecarbothioamide (CID 60857196) is 3-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]benzenecarbothioamide is CCN1CCC(CNS(=O)(=O)c2cccc(C(N)=S)c2)C1.
What is the InChIKey of 3-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]benzenecarbothioamide?
The InChIKey is ITZFBDMCCYADRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-2-17-7-6-11(10-17)9-16-21(18,19)13-5-3-4-12(8-13)14(15)20/h3-5,8,11,16H,2,6-7,9-10H2,1H3,(H2,15,20).
What are the key properties of 3-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]benzenecarbothioamide?
3-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]benzenecarbothioamide has a molecular weight of 327.47 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 60857196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).