[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate

C16H23N3O4S3 — CID 4640927

IUPAC[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSC(=S)N(C)C
InChIInChI=1S/C16H23N3O4S3/c1-12-4-5-13(26(21,22)19-6-8-23-9-7-19)10-14(12)17-15(20)11-25-16(24)18(2)3/h4-5,10H,6-9,11H2,1-3H3,(H,17,20)
InChIKeyJTGSOVGGZURIER-UHFFFAOYSA-N
MW417.58 g/mol
LogP1.53
Rot. Bonds5

About [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate

[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate (PubChem CID 4640927) has the molecular formula C16H23N3O4S3 and a molecular weight of 417.58 g/mol. Its IUPAC name is [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate
PubChem CID4640927
Molecular FormulaC16H23N3O4S3
Molecular Weight417.58 g/mol
Exact Mass417.09
IUPAC Name[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSC(=S)N(C)C
InChIInChI=1S/C16H23N3O4S3/c1-12-4-5-13(26(21,22)19-6-8-23-9-7-19)10-14(12)17-15(20)11-25-16(24)18(2)3/h4-5,10H,6-9,11H2,1-3H3,(H,17,20)
InChIKeyJTGSOVGGZURIER-UHFFFAOYSA-N
XLogP1.53
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 3445466
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 18291958
2-[(4-tert-butylphenyl)methylsulfanyl]-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 31544121
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8760061
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 7434884
2-(3-fluoro-4-methylanilino)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 9100029
3-(4-fluorophenyl)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)propanamide
CID 33003807
2-(2-chloro-4-methylanilino)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 16553115
4-methyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 26520994
3-(2,4-dichlorophenyl)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)propanamide
CID 46568097
N-(2,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 17432955
2-(2-methylindol-1-yl)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 55414866

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate (CID 4640927) is [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSC(=S)N(C)C.
What is the InChIKey of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate?
The InChIKey is JTGSOVGGZURIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S3/c1-12-4-5-13(26(21,22)19-6-8-23-9-7-19)10-14(12)17-15(20)11-25-16(24)18(2)3/h4-5,10H,6-9,11H2,1-3H3,(H,17,20).
What are the key properties of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate?
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate has a molecular weight of 417.58 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 4640927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).