2-[(2-carbamothioylphenyl)sulfonylamino]-N,N-dimethylpropanamide

C12H17N3O3S2 — CID 61467920

IUPAC2-[(2-carbamothioylphenyl)sulfonylamino]-N,N-dimethylpropanamide
SMILESCC(NS(=O)(=O)c1ccccc1C(N)=S)C(=O)N(C)C
InChIInChI=1S/C12H17N3O3S2/c1-8(12(16)15(2)3)14-20(17,18)10-7-5-4-6-9(10)11(13)19/h4-8,14H,1-3H3,(H2,13,19)
InChIKeyMMYXUGCHMPJMSF-UHFFFAOYSA-N
MW315.42 g/mol
LogP0.08
Rot. Bonds5

About 2-[(2-carbamothioylphenyl)sulfonylamino]-N,N-dimethylpropanamide

2-[(2-carbamothioylphenyl)sulfonylamino]-N,N-dimethylpropanamide (PubChem CID 61467920) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-[(2-carbamothioylphenyl)sulfonylamino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[(2-carbamothioylphenyl)sulfonylamino]-N,N-dimethylpropanamide
PubChem CID61467920
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Name2-[(2-carbamothioylphenyl)sulfonylamino]-N,N-dimethylpropanamide
SMILESCC(NS(=O)(=O)c1ccccc1C(N)=S)C(=O)N(C)C
InChIInChI=1S/C12H17N3O3S2/c1-8(12(16)15(2)3)14-20(17,18)10-7-5-4-6-9(10)11(13)19/h4-8,14H,1-3H3,(H2,13,19)
InChIKeyMMYXUGCHMPJMSF-UHFFFAOYSA-N
XLogP0.08
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbutylsulfamoyl)benzenecarbothioamide
CID 24709997
2-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide
CID 43523803
2-[[tert-butyl(dimethyl)silyl]sulfamoyl]benzenecarbothioamide
CID 88700183
2-[(2-chlorophenyl)sulfonylamino]propanethioamide
CID 61124636
2-[(2,4-dibromophenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 47304785
2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide
CID 61467958
2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329106
2-[(2-amino-3,6-dimethylphenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 103171167
2-[(4-bromo-2-chlorophenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 47203596
2-[(2-bromo-4-fluorophenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 47304636
methyl 2-[(2-methoxyphenyl)sulfonylamino]propanoate
CID 60639230
2-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzenecarbothioamide
CID 54995212

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carbamothioylphenyl)sulfonylamino]-N,N-dimethylpropanamide?
The IUPAC name of 2-[(2-carbamothioylphenyl)sulfonylamino]-N,N-dimethylpropanamide (CID 61467920) is 2-[(2-carbamothioylphenyl)sulfonylamino]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[(2-carbamothioylphenyl)sulfonylamino]-N,N-dimethylpropanamide?
The canonical SMILES for 2-[(2-carbamothioylphenyl)sulfonylamino]-N,N-dimethylpropanamide is CC(NS(=O)(=O)c1ccccc1C(N)=S)C(=O)N(C)C.
What is the InChIKey of 2-[(2-carbamothioylphenyl)sulfonylamino]-N,N-dimethylpropanamide?
The InChIKey is MMYXUGCHMPJMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-8(12(16)15(2)3)14-20(17,18)10-7-5-4-6-9(10)11(13)19/h4-8,14H,1-3H3,(H2,13,19).
What are the key properties of 2-[(2-carbamothioylphenyl)sulfonylamino]-N,N-dimethylpropanamide?
2-[(2-carbamothioylphenyl)sulfonylamino]-N,N-dimethylpropanamide has a molecular weight of 315.42 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carbamothioylphenyl)sulfonylamino]-N,N-dimethylpropanamide is sourced from PubChem (CID 61467920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).