S-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate

C20H25N3O4S2 — CID 56533146

IUPACS-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIInChI=1S/C20H25N3O4S2/c1-20(2,3)22-29(26,27)17-12-6-14(7-13-17)18(24)21-15-8-10-16(11-9-15)28-19(25)23(4)5/h6-13,22H,1-5H3,(H,21,24)
InChIKeyHAXZJVCOAHTUSF-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.79
Rot. Bonds5

About S-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56533146) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is S-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56533146
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC NameS-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIInChI=1S/C20H25N3O4S2/c1-20(2,3)22-29(26,27)17-12-6-14(7-13-17)18(24)21-15-8-10-16(11-9-15)28-19(25)23(4)5/h6-13,22H,1-5H3,(H,21,24)
InChIKeyHAXZJVCOAHTUSF-UHFFFAOYSA-N
XLogP3.79
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[4-[[4-(tert-butylsulfamoyl)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

S-[4-[(4-benzamidobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56529461
4-[[4-(tert-butylsulfamoyl)benzoyl]amino]-N,N-diethylbenzamide
CID 34317793
[4-[[4-(tert-butylsulfamoyl)phenyl]carbamoyl]phenyl] acetate
CID 1311332
3-[[4-(tert-butylsulfamoyl)benzoyl]amino]-N,N-dimethylbenzamide
CID 32627137
N-[4-(tert-butylsulfamoyl)phenyl]-4-pentoxybenzamide
CID 4935093
N-[4-(tert-butylsulfamoyl)phenyl]-3-iodobenzamide
CID 1213253
N-(3-acetamido-4-fluorophenyl)-4-(tert-butylsulfamoyl)benzamide
CID 46603735
4-(tert-butylsulfamoyl)-N-(2,6-dimethylphenyl)benzamide
CID 51310180
N-[4-(tert-butylsulfamoyl)phenyl]-3-methoxybenzamide
CID 3387359
S-[4-[[3-(cyclopropylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56529932
ethyl (E)-3-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl]prop-2-enoate
CID 35893668
4-(tert-butylsulfamoyl)-N-(3-nitrophenyl)benzamide
CID 34682520

Frequently Asked Questions

What is the IUPAC name of S-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56533146) is S-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1.
What is the InChIKey of S-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is HAXZJVCOAHTUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-20(2,3)22-29(26,27)17-12-6-14(7-13-17)18(24)21-15-8-10-16(11-9-15)28-19(25)23(4)5/h6-13,22H,1-5H3,(H,21,24).
What are the key properties of S-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 435.57 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56533146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).