3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide

C12H17N3O3S2 — CID 106915583

IUPAC3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide
SMILESCNC(=O)CCN(C)S(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C12H17N3O3S2/c1-14-11(16)6-7-15(2)20(17,18)10-5-3-4-9(8-10)12(13)19/h3-5,8H,6-7H2,1-2H3,(H2,13,19)(H,14,16)
InChIKeyJENZAYLGOYDCTO-UHFFFAOYSA-N
MW315.42 g/mol
LogP0.08
Rot. Bonds6

About 3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide

3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide (PubChem CID 106915583) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide
PubChem CID106915583
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Name3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide
SMILESCNC(=O)CCN(C)S(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C12H17N3O3S2/c1-14-11(16)6-7-15(2)20(17,18)10-5-3-4-9(8-10)12(13)19/h3-5,8H,6-7H2,1-2H3,(H2,13,19)(H,14,16)
InChIKeyJENZAYLGOYDCTO-UHFFFAOYSA-N
XLogP0.08
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

3-[(3-hydroxyphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106916938
3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199759
2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 43375348
3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide
CID 60890642
3-[3-methoxypropyl(methyl)sulfamoyl]benzenecarbothioamide
CID 63009341
2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide
CID 61452668
3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide
CID 81056059
2-[(3-carbamothioylphenyl)sulfonylamino]-N-methylacetamide
CID 43310617
3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]-N-methylpropanamide
CID 106917715
3-[3-(3-carbamothioylphenoxy)propyl-methylamino]-N-methylpropanamide
CID 106915665
3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide
CID 114949421
3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide
CID 43571371

Frequently Asked Questions

What is the IUPAC name of 3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide?
The IUPAC name of 3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide (CID 106915583) is 3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide.
What is the SMILES notation for 3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide?
The canonical SMILES for 3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide is CNC(=O)CCN(C)S(=O)(=O)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide?
The InChIKey is JENZAYLGOYDCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-14-11(16)6-7-15(2)20(17,18)10-5-3-4-9(8-10)12(13)19/h3-5,8H,6-7H2,1-2H3,(H2,13,19)(H,14,16).
What are the key properties of 3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide?
3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide has a molecular weight of 315.42 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide is sourced from PubChem (CID 106915583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).