2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide

C13H19N3O3S2 — CID 61467958

IUPAC2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide
SMILESCC(NS(=O)(=O)Cc1cccc(C(N)=S)c1)C(=O)N(C)C
InChIInChI=1S/C13H19N3O3S2/c1-9(13(17)16(2)3)15-21(18,19)8-10-5-4-6-11(7-10)12(14)20/h4-7,9,15H,8H2,1-3H3,(H2,14,20)
InChIKeyHFQVXKXBRASRKS-UHFFFAOYSA-N
MW329.45 g/mol
LogP0.22
Rot. Bonds6

About 2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide

2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide (PubChem CID 61467958) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide
PubChem CID61467958
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Name2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide
SMILESCC(NS(=O)(=O)Cc1cccc(C(N)=S)c1)C(=O)N(C)C
InChIInChI=1S/C13H19N3O3S2/c1-9(13(17)16(2)3)15-21(18,19)8-10-5-4-6-11(7-10)12(14)20/h4-7,9,15H,8H2,1-3H3,(H2,14,20)
InChIKeyHFQVXKXBRASRKS-UHFFFAOYSA-N
XLogP0.22
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.22
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

3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 61467887
methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate
CID 82177695
3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide
CID 54897473
3-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzenecarbothioamide
CID 114808335
3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide
CID 61428642
ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate
CID 61000145
2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide
CID 103110430
2-[(3-aminophenyl)methylsulfonylamino]propanamide
CID 43545255
3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide
CID 79360149
3-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329101
3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 104761760
3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide
CID 62312237

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide?
The IUPAC name of 2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide (CID 61467958) is 2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide?
The canonical SMILES for 2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide is CC(NS(=O)(=O)Cc1cccc(C(N)=S)c1)C(=O)N(C)C.
What is the InChIKey of 2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide?
The InChIKey is HFQVXKXBRASRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-9(13(17)16(2)3)15-21(18,19)8-10-5-4-6-11(7-10)12(14)20/h4-7,9,15H,8H2,1-3H3,(H2,14,20).
What are the key properties of 2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide?
2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide has a molecular weight of 329.45 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide is sourced from PubChem (CID 61467958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).