S-[4-[[3-(cyclopropylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate

C19H21N3O4S2 — CID 56529932

IUPACS-[4-[[3-(cyclopropylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)cc1
InChIInChI=1S/C19H21N3O4S2/c1-22(2)19(24)27-16-10-8-14(9-11-16)20-18(23)13-4-3-5-17(12-13)28(25,26)21-15-6-7-15/h3-5,8-12,15,21H,6-7H2,1-2H3,(H,20,23)
InChIKeyIMETVHNTVWCCEQ-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.15
Rot. Bonds6

About S-[4-[[3-(cyclopropylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[3-(cyclopropylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56529932) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is S-[4-[[3-(cyclopropylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[[3-(cyclopropylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56529932
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC NameS-[4-[[3-(cyclopropylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)cc1
InChIInChI=1S/C19H21N3O4S2/c1-22(2)19(24)27-16-10-8-14(9-11-16)20-18(23)13-4-3-5-17(12-13)28(25,26)21-15-6-7-15/h3-5,8-12,15,21H,6-7H2,1-2H3,(H,20,23)
InChIKeyIMETVHNTVWCCEQ-UHFFFAOYSA-N
XLogP3.15
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[4-[[3-(cyclopropylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate 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)-N-pyridin-4-ylbenzamide
CID 27700197
3-(cyclopropylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 26718017
3-(cyclopropylsulfamoyl)-N-(4-phenoxyphenyl)benzamide
CID 30858539
3-(cyclopentylsulfamoyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]benzamide
CID 30860784
4-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoate
CID 6981857
3-(cyclopropylsulfamoyl)-N-(3-propan-2-ylphenyl)benzamide
CID 42236607
N-[3-(cyclopropylsulfamoyl)phenyl]-3-fluorobenzamide
CID 17404523
3-[[4-(cyclopropylsulfamoyl)benzoyl]amino]-N,N-dimethylbenzamide
CID 30379406
N-(5-acetamido-2-chlorophenyl)-3-(cyclopropylsulfamoyl)benzamide
CID 39851862
N-[3-chloro-2-(dimethylamino)phenyl]-3-(cyclopropylsulfamoyl)benzamide
CID 55763086
S-[4-[(4-benzamidobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56529461
3-(cyclopropylsulfamoyl)-N-(2,3-dimethylphenyl)benzamide
CID 30856229

Frequently Asked Questions

What is the IUPAC name of S-[4-[[3-(cyclopropylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[[3-(cyclopropylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56529932) is S-[4-[[3-(cyclopropylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[[3-(cyclopropylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[[3-(cyclopropylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)cc1.
What is the InChIKey of S-[4-[[3-(cyclopropylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is IMETVHNTVWCCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-22(2)19(24)27-16-10-8-14(9-11-16)20-18(23)13-4-3-5-17(12-13)28(25,26)21-15-6-7-15/h3-5,8-12,15,21H,6-7H2,1-2H3,(H,20,23).
What are the key properties of S-[4-[[3-(cyclopropylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[[3-(cyclopropylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 419.53 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[3-(cyclopropylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56529932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).