2-[3-(diethylamino)propylsulfamoyl]benzenecarbothioamide

C14H23N3O2S2 — CID 29269755

IUPAC2-[3-(diethylamino)propylsulfamoyl]benzenecarbothioamide
SMILESCCN(CC)CCCNS(=O)(=O)c1ccccc1C(N)=S
InChIInChI=1S/C14H23N3O2S2/c1-3-17(4-2)11-7-10-16-21(18,19)13-9-6-5-8-12(13)14(15)20/h5-6,8-9,16H,3-4,7,10-11H2,1-2H3,(H2,15,20)
InChIKeyCGNOJHOALHCRFM-UHFFFAOYSA-N
MW329.49 g/mol
LogP1.33
Rot. Bonds9

About 2-[3-(diethylamino)propylsulfamoyl]benzenecarbothioamide

2-[3-(diethylamino)propylsulfamoyl]benzenecarbothioamide (PubChem CID 29269755) has the molecular formula C14H23N3O2S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 2-[3-(diethylamino)propylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[3-(diethylamino)propylsulfamoyl]benzenecarbothioamide
PubChem CID29269755
Molecular FormulaC14H23N3O2S2
Molecular Weight329.49 g/mol
Exact Mass329.12
IUPAC Name2-[3-(diethylamino)propylsulfamoyl]benzenecarbothioamide
SMILESCCN(CC)CCCNS(=O)(=O)c1ccccc1C(N)=S
InChIInChI=1S/C14H23N3O2S2/c1-3-17(4-2)11-7-10-16-21(18,19)13-9-6-5-8-12(13)14(15)20/h5-6,8-9,16H,3-4,7,10-11H2,1-2H3,(H2,15,20)
InChIKeyCGNOJHOALHCRFM-UHFFFAOYSA-N
XLogP1.33
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-N-[3-(diethylamino)propyl]benzenesulfonamide
CID 16788421
2-(3-methylbutylsulfamoyl)benzenecarbothioamide
CID 24709997
N-[3-(diethylamino)propyl]-2-(ethylamino)pyridine-3-sulfonamide
CID 62143133
4-amino-N-[3-(diethylamino)propyl]-3-hydroxynaphthalene-1-sulfonamide
CID 170254747
2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 28601052
2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329106
N-[2-(diethylamino)ethyl]-2-(ethylamino)benzenesulfonamide
CID 62150418
2-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 8716607
N-[3-(diethylamino)propyl]-4-methoxynaphthalene-1-sulfonamide
CID 4914456
N-[5-(diethylamino)pentyl]benzenesulfonamide
CID 110444587
4-amino-N-[3-(diethylamino)propyl]-2-methoxybenzenesulfonamide
CID 3046698
4-chloro-N-[3-(diethylamino)propyl]pyridine-3-sulfonamide
CID 15154305

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-[3-(diethylamino)propylsulfamoyl]benzenecarbothioamide (CID 29269755) is 2-[3-(diethylamino)propylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-[3-(diethylamino)propylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-[3-(diethylamino)propylsulfamoyl]benzenecarbothioamide is CCN(CC)CCCNS(=O)(=O)c1ccccc1C(N)=S.
What is the InChIKey of 2-[3-(diethylamino)propylsulfamoyl]benzenecarbothioamide?
The InChIKey is CGNOJHOALHCRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S2/c1-3-17(4-2)11-7-10-16-21(18,19)13-9-6-5-8-12(13)14(15)20/h5-6,8-9,16H,3-4,7,10-11H2,1-2H3,(H2,15,20).
What are the key properties of 2-[3-(diethylamino)propylsulfamoyl]benzenecarbothioamide?
2-[3-(diethylamino)propylsulfamoyl]benzenecarbothioamide has a molecular weight of 329.49 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 29269755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).