[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] N,N-dimethylcarbamodithioate

C13H14N4O2S2 — CID 7554700

IUPAC[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)Nc1nnc(-c2ccccc2)o1
InChIInChI=1S/C13H14N4O2S2/c1-17(2)13(20)21-8-10(18)14-12-16-15-11(19-12)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,14,16,18)
InChIKeyYAYLNLVZZNOYDS-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.25
Rot. Bonds4

About [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] N,N-dimethylcarbamodithioate

[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] N,N-dimethylcarbamodithioate (PubChem CID 7554700) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] N,N-dimethylcarbamodithioate
PubChem CID7554700
Molecular FormulaC13H14N4O2S2
Molecular Weight322.42 g/mol
Exact Mass322.06
IUPAC Name[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)Nc1nnc(-c2ccccc2)o1
InChIInChI=1S/C13H14N4O2S2/c1-17(2)13(20)21-8-10(18)14-12-16-15-11(19-12)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,14,16,18)
InChIKeyYAYLNLVZZNOYDS-UHFFFAOYSA-N
XLogP2.25
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.25
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

4-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]butanoic acid
CID 91622666
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
CID 2550726
N-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 7837089
N-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352432
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-methylpropanoate
CID 7782402
2-[2-(diethylamino)ethoxy]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
CID 11723404
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3,3-dimethylbutanoate
CID 7950761
2-bromo-2-methyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 114327579
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
CID 7250827
2-[benzyl(methyl)amino]-N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 24854250
N-(5-phenyl-1,3,4-oxadiazol-2-yl)but-2-enamide
CID 73010503
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
CID 4042963

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] N,N-dimethylcarbamodithioate (CID 7554700) is [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)SCC(=O)Nc1nnc(-c2ccccc2)o1.
What is the InChIKey of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] N,N-dimethylcarbamodithioate?
The InChIKey is YAYLNLVZZNOYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S2/c1-17(2)13(20)21-8-10(18)14-12-16-15-11(19-12)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,14,16,18).
What are the key properties of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] N,N-dimethylcarbamodithioate?
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] N,N-dimethylcarbamodithioate has a molecular weight of 322.42 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 7554700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).