2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide

C11H15N3O3S2 — CID 43310613

IUPAC2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide
SMILESCNC(=O)CNS(=O)(=O)Cc1ccccc1C(N)=S
InChIInChI=1S/C11H15N3O3S2/c1-13-10(15)6-14-19(16,17)7-8-4-2-3-5-9(8)11(12)18/h2-5,14H,6-7H2,1H3,(H2,12,18)(H,13,15)
InChIKeyGKPADOCFUKDRMX-UHFFFAOYSA-N
MW301.39 g/mol
LogP-0.51
Rot. Bonds6

About 2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide

2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide (PubChem CID 43310613) has the molecular formula C11H15N3O3S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide
PubChem CID43310613
Molecular FormulaC11H15N3O3S2
Molecular Weight301.39 g/mol
Exact Mass301.06
IUPAC Name2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide
SMILESCNC(=O)CNS(=O)(=O)Cc1ccccc1C(N)=S
InChIInChI=1S/C11H15N3O3S2/c1-13-10(15)6-14-19(16,17)7-8-4-2-3-5-9(8)11(12)18/h2-5,14H,6-7H2,1H3,(H2,12,18)(H,13,15)
InChIKeyGKPADOCFUKDRMX-UHFFFAOYSA-N
XLogP-0.51
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-carbamothioylphenyl)methylsulfonylamino]acetamide
CID 28518424
2-[(2-carbamothioylphenyl)methylsulfonyl-methylamino]-N-methylacetamide
CID 43375339
2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 63960014
2-(dicyclopropylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61480569
2-[(2-iodophenyl)sulfamoylmethyl]benzenecarbothioamide
CID 28978442
2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide
CID 60808191
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoylmethyl]benzenecarbothioamide
CID 43547743
2-[[4-(aminomethyl)phenyl]methylsulfonylamino]-N-methylacetamide
CID 43310560
2-[(5-methyl-1,3-thiazol-2-yl)sulfamoylmethyl]benzenecarbothioamide
CID 29294145
2-[(2-aminophenyl)methylsulfonylamino]acetamide
CID 62021826
2-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 63563743
2-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]benzenecarbothioamide
CID 60890834

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide?
The IUPAC name of 2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide (CID 43310613) is 2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide.
What is the SMILES notation for 2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide?
The canonical SMILES for 2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide is CNC(=O)CNS(=O)(=O)Cc1ccccc1C(N)=S.
What is the InChIKey of 2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide?
The InChIKey is GKPADOCFUKDRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S2/c1-13-10(15)6-14-19(16,17)7-8-4-2-3-5-9(8)11(12)18/h2-5,14H,6-7H2,1H3,(H2,12,18)(H,13,15).
What are the key properties of 2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide?
2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide has a molecular weight of 301.39 g/mol, XLogP of -0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide is sourced from PubChem (CID 43310613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).