4-[diethylsulfamoyl(methyl)amino]benzenecarbothioamide

C12H19N3O2S2 — CID 62971569

IUPAC4-[diethylsulfamoyl(methyl)amino]benzenecarbothioamide
SMILESCCN(CC)S(=O)(=O)N(C)c1ccc(C(N)=S)cc1
InChIInChI=1S/C12H19N3O2S2/c1-4-15(5-2)19(16,17)14(3)11-8-6-10(7-9-11)12(13)18/h6-9H,4-5H2,1-3H3,(H2,13,18)
InChIKeyGYKIBXBYNSRALZ-UHFFFAOYSA-N
MW301.44 g/mol
LogP1.34
Rot. Bonds6

About 4-[diethylsulfamoyl(methyl)amino]benzenecarbothioamide

4-[diethylsulfamoyl(methyl)amino]benzenecarbothioamide (PubChem CID 62971569) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 4-[diethylsulfamoyl(methyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[diethylsulfamoyl(methyl)amino]benzenecarbothioamide
PubChem CID62971569
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC Name4-[diethylsulfamoyl(methyl)amino]benzenecarbothioamide
SMILESCCN(CC)S(=O)(=O)N(C)c1ccc(C(N)=S)cc1
InChIInChI=1S/C12H19N3O2S2/c1-4-15(5-2)19(16,17)14(3)11-8-6-10(7-9-11)12(13)18/h6-9H,4-5H2,1-3H3,(H2,13,18)
InChIKeyGYKIBXBYNSRALZ-UHFFFAOYSA-N
XLogP1.34
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[diethylsulfamoyl(methyl)amino]phenol
CID 28785528
4-N-(diethylsulfamoyl)-4-N-methylbenzene-1,4-diamine
CID 28894518
4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide
CID 62971224
4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 62970870
4-[cyclopropylsulfamoyl(methyl)amino]benzenecarbothioamide
CID 114808343
4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide
CID 79376789
4-[2-ethoxyethyl(ethyl)sulfamoyl]benzenecarbothioamide
CID 63690581
N-(4-carbamothioylphenyl)-2-ethyl-N-methylbutanamide
CID 62970484
4-[propan-2-yl(propyl)amino]benzenecarbothioamide
CID 43269754
4-(ethylsulfonylamino)benzenecarbothioamide
CID 24696000
4-[cyclopropyl(ethyl)sulfamoyl]benzenecarbothioamide
CID 43264374
N-(4-carbamothioylphenyl)-N-methyloctanamide
CID 62971888

Frequently Asked Questions

What is the IUPAC name of 4-[diethylsulfamoyl(methyl)amino]benzenecarbothioamide?
The IUPAC name of 4-[diethylsulfamoyl(methyl)amino]benzenecarbothioamide (CID 62971569) is 4-[diethylsulfamoyl(methyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-[diethylsulfamoyl(methyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-[diethylsulfamoyl(methyl)amino]benzenecarbothioamide is CCN(CC)S(=O)(=O)N(C)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[diethylsulfamoyl(methyl)amino]benzenecarbothioamide?
The InChIKey is GYKIBXBYNSRALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-4-15(5-2)19(16,17)14(3)11-8-6-10(7-9-11)12(13)18/h6-9H,4-5H2,1-3H3,(H2,13,18).
What are the key properties of 4-[diethylsulfamoyl(methyl)amino]benzenecarbothioamide?
4-[diethylsulfamoyl(methyl)amino]benzenecarbothioamide has a molecular weight of 301.44 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[diethylsulfamoyl(methyl)amino]benzenecarbothioamide is sourced from PubChem (CID 62971569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).