3-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzenecarbothioamide

C12H19N3O2S2 — CID 114808335

IUPAC3-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzenecarbothioamide
SMILESCC(C)NS(=O)(=O)N(C)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C12H19N3O2S2/c1-9(2)14-19(16,17)15(3)8-10-5-4-6-11(7-10)12(13)18/h4-7,9,14H,8H2,1-3H3,(H2,13,18)
InChIKeyRGQSBKSUNXWIGW-UHFFFAOYSA-N
MW301.44 g/mol
LogP1.00
Rot. Bonds6

About 3-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzenecarbothioamide

3-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzenecarbothioamide (PubChem CID 114808335) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 3-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzenecarbothioamide
PubChem CID114808335
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC Name3-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzenecarbothioamide
SMILESCC(C)NS(=O)(=O)N(C)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C12H19N3O2S2/c1-9(2)14-19(16,17)15(3)8-10-5-4-6-11(7-10)12(13)18/h4-7,9,14H,8H2,1-3H3,(H2,13,18)
InChIKeyRGQSBKSUNXWIGW-UHFFFAOYSA-N
XLogP1.00
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzenecarbothioamide
CID 114808337
2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide
CID 61467958
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide
CID 61428642
3-[[methyl(oxan-4-ylsulfonyl)amino]methyl]benzenecarbothioamide
CID 62966520
3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide
CID 62312237
2-[(3-carbamothioylphenyl)methyl-methylamino]-N-propylpropanamide
CID 62966542
3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60891189
methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate
CID 82177695
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-propan-2-yloxyacetamide
CID 112602723
3-[(N-methylanilino)methyl]benzenecarbothioamide
CID 24698703
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide
CID 82926759

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzenecarbothioamide (CID 114808335) is 3-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzenecarbothioamide is CC(C)NS(=O)(=O)N(C)Cc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzenecarbothioamide?
The InChIKey is RGQSBKSUNXWIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-9(2)14-19(16,17)15(3)8-10-5-4-6-11(7-10)12(13)18/h4-7,9,14H,8H2,1-3H3,(H2,13,18).
What are the key properties of 3-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzenecarbothioamide?
3-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzenecarbothioamide has a molecular weight of 301.44 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 114808335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).