3-[(1-methylpiperidin-3-yl)sulfamoylmethyl]benzenecarbothioamide

C14H21N3O2S2 — CID 61222557

IUPAC3-[(1-methylpiperidin-3-yl)sulfamoylmethyl]benzenecarbothioamide
SMILESCN1CCCC(NS(=O)(=O)Cc2cccc(C(N)=S)c2)C1
InChIInChI=1S/C14H21N3O2S2/c1-17-7-3-6-13(9-17)16-21(18,19)10-11-4-2-5-12(8-11)14(15)20/h2,4-5,8,13,16H,3,6-7,9-10H2,1H3,(H2,15,20)
InChIKeyUCBWZRZTEUDFCC-UHFFFAOYSA-N
MW327.47 g/mol
LogP0.83
Rot. Bonds5

About 3-[(1-methylpiperidin-3-yl)sulfamoylmethyl]benzenecarbothioamide

3-[(1-methylpiperidin-3-yl)sulfamoylmethyl]benzenecarbothioamide (PubChem CID 61222557) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-[(1-methylpiperidin-3-yl)sulfamoylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(1-methylpiperidin-3-yl)sulfamoylmethyl]benzenecarbothioamide
PubChem CID61222557
Molecular FormulaC14H21N3O2S2
Molecular Weight327.47 g/mol
Exact Mass327.11
IUPAC Name3-[(1-methylpiperidin-3-yl)sulfamoylmethyl]benzenecarbothioamide
SMILESCN1CCCC(NS(=O)(=O)Cc2cccc(C(N)=S)c2)C1
InChIInChI=1S/C14H21N3O2S2/c1-17-7-3-6-13(9-17)16-21(18,19)10-11-4-2-5-12(8-11)14(15)20/h2,4-5,8,13,16H,3,6-7,9-10H2,1H3,(H2,15,20)
InChIKeyUCBWZRZTEUDFCC-UHFFFAOYSA-N
XLogP0.83
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpiperidin-3-yl)sulfamoylmethyl]benzenecarbothioamide?
The IUPAC name of 3-[(1-methylpiperidin-3-yl)sulfamoylmethyl]benzenecarbothioamide (CID 61222557) is 3-[(1-methylpiperidin-3-yl)sulfamoylmethyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(1-methylpiperidin-3-yl)sulfamoylmethyl]benzenecarbothioamide?
The canonical SMILES for 3-[(1-methylpiperidin-3-yl)sulfamoylmethyl]benzenecarbothioamide is CN1CCCC(NS(=O)(=O)Cc2cccc(C(N)=S)c2)C1.
What is the InChIKey of 3-[(1-methylpiperidin-3-yl)sulfamoylmethyl]benzenecarbothioamide?
The InChIKey is UCBWZRZTEUDFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-17-7-3-6-13(9-17)16-21(18,19)10-11-4-2-5-12(8-11)14(15)20/h2,4-5,8,13,16H,3,6-7,9-10H2,1H3,(H2,15,20).
What are the key properties of 3-[(1-methylpiperidin-3-yl)sulfamoylmethyl]benzenecarbothioamide?
3-[(1-methylpiperidin-3-yl)sulfamoylmethyl]benzenecarbothioamide has a molecular weight of 327.47 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpiperidin-3-yl)sulfamoylmethyl]benzenecarbothioamide is sourced from PubChem (CID 61222557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).