2-[(2-carbamothioylphenyl)methylsulfonyl-methylamino]-N-methylacetamide

C12H17N3O3S2 — CID 43375339

IUPAC2-[(2-carbamothioylphenyl)methylsulfonyl-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)S(=O)(=O)Cc1ccccc1C(N)=S
InChIInChI=1S/C12H17N3O3S2/c1-14-11(16)7-15(2)20(17,18)8-9-5-3-4-6-10(9)12(13)19/h3-6H,7-8H2,1-2H3,(H2,13,19)(H,14,16)
InChIKeyUVXJROMLXWYPPC-UHFFFAOYSA-N
MW315.42 g/mol
LogP-0.17
Rot. Bonds6

About 2-[(2-carbamothioylphenyl)methylsulfonyl-methylamino]-N-methylacetamide

2-[(2-carbamothioylphenyl)methylsulfonyl-methylamino]-N-methylacetamide (PubChem CID 43375339) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-[(2-carbamothioylphenyl)methylsulfonyl-methylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2-carbamothioylphenyl)methylsulfonyl-methylamino]-N-methylacetamide
PubChem CID43375339
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Name2-[(2-carbamothioylphenyl)methylsulfonyl-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)S(=O)(=O)Cc1ccccc1C(N)=S
InChIInChI=1S/C12H17N3O3S2/c1-14-11(16)7-15(2)20(17,18)8-9-5-3-4-6-10(9)12(13)19/h3-6H,7-8H2,1-2H3,(H2,13,19)(H,14,16)
InChIKeyUVXJROMLXWYPPC-UHFFFAOYSA-N
XLogP-0.17
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 ≤ 5-0.17
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-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide
CID 43310613
2-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]benzenecarbothioamide
CID 60890834
2-[[3-(dimethylamino)propyl-methylsulfamoyl]methyl]benzenecarbothioamide
CID 63695408
2-[(2-carbamothioylphenyl)methylsulfonylamino]acetamide
CID 28518424
2-[(2-aminophenyl)methylsulfonyl-methylamino]acetamide
CID 62020888
2-[(2-aminophenyl)methylsulfonyl-methylamino]-N-propan-2-ylacetamide
CID 62020724
2-[[2-(aminomethyl)phenyl]methylsulfonyl-ethylamino]-N-methylacetamide
CID 43578983
methyl 2-[(2-aminophenyl)methylsulfonyl-methylamino]acetate
CID 62021460
3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106915708
2-[(5-methyl-1,3-thiazol-2-yl)sulfamoylmethyl]benzenecarbothioamide
CID 29294145
2-(2-carbamothioyl-6-methyl-N-propylanilino)-N-methylacetamide
CID 107108068
2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 63960014

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carbamothioylphenyl)methylsulfonyl-methylamino]-N-methylacetamide?
The IUPAC name of 2-[(2-carbamothioylphenyl)methylsulfonyl-methylamino]-N-methylacetamide (CID 43375339) is 2-[(2-carbamothioylphenyl)methylsulfonyl-methylamino]-N-methylacetamide.
What is the SMILES notation for 2-[(2-carbamothioylphenyl)methylsulfonyl-methylamino]-N-methylacetamide?
The canonical SMILES for 2-[(2-carbamothioylphenyl)methylsulfonyl-methylamino]-N-methylacetamide is CNC(=O)CN(C)S(=O)(=O)Cc1ccccc1C(N)=S.
What is the InChIKey of 2-[(2-carbamothioylphenyl)methylsulfonyl-methylamino]-N-methylacetamide?
The InChIKey is UVXJROMLXWYPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-14-11(16)7-15(2)20(17,18)8-9-5-3-4-6-10(9)12(13)19/h3-6H,7-8H2,1-2H3,(H2,13,19)(H,14,16).
What are the key properties of 2-[(2-carbamothioylphenyl)methylsulfonyl-methylamino]-N-methylacetamide?
2-[(2-carbamothioylphenyl)methylsulfonyl-methylamino]-N-methylacetamide has a molecular weight of 315.42 g/mol, XLogP of -0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carbamothioylphenyl)methylsulfonyl-methylamino]-N-methylacetamide is sourced from PubChem (CID 43375339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).