[2-oxo-2-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl] N,N-dimethylcarbamodithioate

C17H23N3OS5 — CID 3717991

IUPAC[2-oxo-2-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl] N,N-dimethylcarbamodithioate
SMILESCC(C)SCCSc1nc2ccc(NC(=O)CSC(=S)N(C)C)cc2s1
InChIInChI=1S/C17H23N3OS5/c1-11(2)23-7-8-24-16-19-13-6-5-12(9-14(13)26-16)18-15(21)10-25-17(22)20(3)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,21)
InChIKeyQEMFCCJNGMFBIX-UHFFFAOYSA-N
MW445.73 g/mol
LogP5.05
Rot. Bonds8

About [2-oxo-2-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl] N,N-dimethylcarbamodithioate

[2-oxo-2-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl] N,N-dimethylcarbamodithioate (PubChem CID 3717991) has the molecular formula C17H23N3OS5 and a molecular weight of 445.73 g/mol. Its IUPAC name is [2-oxo-2-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-oxo-2-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl] N,N-dimethylcarbamodithioate
PubChem CID3717991
Molecular FormulaC17H23N3OS5
Molecular Weight445.73 g/mol
Exact Mass445.04
IUPAC Name[2-oxo-2-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl] N,N-dimethylcarbamodithioate
SMILESCC(C)SCCSc1nc2ccc(NC(=O)CSC(=S)N(C)C)cc2s1
InChIInChI=1S/C17H23N3OS5/c1-11(2)23-7-8-24-16-19-13-6-5-12(9-14(13)26-16)18-15(21)10-25-17(22)20(3)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,21)
InChIKeyQEMFCCJNGMFBIX-UHFFFAOYSA-N
XLogP5.05
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.73
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl] N,N-dimethylcarbamodithioate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[6-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 3730646
1-methyl-3-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]thiourea
CID 3740552
2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
CID 3731022
1-cyano-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide
CID 3746072
[2-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 3134910
N-(furan-2-ylmethyl)-N'-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pentanediamide
CID 3316015
[2-[[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 126338637
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 1252649
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 3640298
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 46264207
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-oxo-2-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl] N,N-dimethylcarbamodithioate (CID 3717991) is [2-oxo-2-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-oxo-2-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-oxo-2-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl] N,N-dimethylcarbamodithioate is CC(C)SCCSc1nc2ccc(NC(=O)CSC(=S)N(C)C)cc2s1.
What is the InChIKey of [2-oxo-2-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl] N,N-dimethylcarbamodithioate?
The InChIKey is QEMFCCJNGMFBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS5/c1-11(2)23-7-8-24-16-19-13-6-5-12(9-14(13)26-16)18-15(21)10-25-17(22)20(3)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,21).
What are the key properties of [2-oxo-2-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl] N,N-dimethylcarbamodithioate?
[2-oxo-2-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl] N,N-dimethylcarbamodithioate has a molecular weight of 445.73 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 3717991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).