2-[[3-(dimethylamino)propyl-methylsulfamoyl]methyl]benzenecarbothioamide

C14H23N3O2S2 — CID 63695408

IUPAC2-[[3-(dimethylamino)propyl-methylsulfamoyl]methyl]benzenecarbothioamide
SMILESCN(C)CCCN(C)S(=O)(=O)Cc1ccccc1C(N)=S
InChIInChI=1S/C14H23N3O2S2/c1-16(2)9-6-10-17(3)21(18,19)11-12-7-4-5-8-13(12)14(15)20/h4-5,7-8H,6,9-11H2,1-3H3,(H2,15,20)
InChIKeyUPWRCMOATCRJHT-UHFFFAOYSA-N
MW329.49 g/mol
LogP1.03
Rot. Bonds8

About 2-[[3-(dimethylamino)propyl-methylsulfamoyl]methyl]benzenecarbothioamide

2-[[3-(dimethylamino)propyl-methylsulfamoyl]methyl]benzenecarbothioamide (PubChem CID 63695408) has the molecular formula C14H23N3O2S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)propyl-methylsulfamoyl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[[3-(dimethylamino)propyl-methylsulfamoyl]methyl]benzenecarbothioamide
PubChem CID63695408
Molecular FormulaC14H23N3O2S2
Molecular Weight329.49 g/mol
Exact Mass329.12
IUPAC Name2-[[3-(dimethylamino)propyl-methylsulfamoyl]methyl]benzenecarbothioamide
SMILESCN(C)CCCN(C)S(=O)(=O)Cc1ccccc1C(N)=S
InChIInChI=1S/C14H23N3O2S2/c1-16(2)9-6-10-17(3)21(18,19)11-12-7-4-5-8-13(12)14(15)20/h4-5,7-8H,6,9-11H2,1-3H3,(H2,15,20)
InChIKeyUPWRCMOATCRJHT-UHFFFAOYSA-N
XLogP1.03
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 51.03
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

2-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]benzenecarbothioamide
CID 60890834
2-[(2-carbamothioylphenyl)methylsulfonyl-methylamino]-N-methylacetamide
CID 43375339
1-(2-aminophenyl)-N-methyl-N-pentylmethanesulfonamide
CID 62020148
1-[2-(aminomethyl)phenyl]-N-(2-hydroxyethyl)-N-methylmethanesulfonamide
CID 54879483
2-[(2-carbamothioylphenyl)methylsulfonylamino]acetamide
CID 28518424
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide
CID 62885250
2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide
CID 43310613
5-[3-(dimethylamino)propyl-methylsulfamoyl]thiophene-2-carbothioamide
CID 106271240
2-(2-carbamothioylphenoxy)-N-[2-(dimethylamino)ethyl]-N-methylacetamide
CID 63694903
5-[3-(dimethylamino)propyl-methylsulfamoyl]pyridine-2-carbothioamide
CID 114614476
2-[[2-(dimethylamino)ethyl-methylamino]methyl]benzamide
CID 141152693
2-[methyl(2-methylsulfonylethyl)sulfamoyl]benzenecarbothioamide
CID 79858546

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)propyl-methylsulfamoyl]methyl]benzenecarbothioamide?
The IUPAC name of 2-[[3-(dimethylamino)propyl-methylsulfamoyl]methyl]benzenecarbothioamide (CID 63695408) is 2-[[3-(dimethylamino)propyl-methylsulfamoyl]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[[3-(dimethylamino)propyl-methylsulfamoyl]methyl]benzenecarbothioamide?
The canonical SMILES for 2-[[3-(dimethylamino)propyl-methylsulfamoyl]methyl]benzenecarbothioamide is CN(C)CCCN(C)S(=O)(=O)Cc1ccccc1C(N)=S.
What is the InChIKey of 2-[[3-(dimethylamino)propyl-methylsulfamoyl]methyl]benzenecarbothioamide?
The InChIKey is UPWRCMOATCRJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S2/c1-16(2)9-6-10-17(3)21(18,19)11-12-7-4-5-8-13(12)14(15)20/h4-5,7-8H,6,9-11H2,1-3H3,(H2,15,20).
What are the key properties of 2-[[3-(dimethylamino)propyl-methylsulfamoyl]methyl]benzenecarbothioamide?
2-[[3-(dimethylamino)propyl-methylsulfamoyl]methyl]benzenecarbothioamide has a molecular weight of 329.49 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)propyl-methylsulfamoyl]methyl]benzenecarbothioamide is sourced from PubChem (CID 63695408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).