[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-methylethanimidothioate

C13H17N5OS — CID 159164165

IUPAC[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-methylethanimidothioate
SMILESC/N=C(\C)SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C13H17N5OS/c1-9-6-5-7-12(11(9)8-20-10(2)14-3)18-13(19)17(4)15-16-18/h5-7H,8H2,1-4H3/b14-10+
InChIKeyKKWBMYVKHNGQMO-GXDHUFHOSA-N
MW291.38 g/mol
LogP1.56
Rot. Bonds3

About [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-methylethanimidothioate

[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-methylethanimidothioate (PubChem CID 159164165) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-methylethanimidothioate.

Molecular Properties

Compound Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-methylethanimidothioate
PubChem CID159164165
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-methylethanimidothioate
SMILESC/N=C(\C)SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C13H17N5OS/c1-9-6-5-7-12(11(9)8-20-10(2)14-3)18-13(19)17(4)15-16-18/h5-7H,8H2,1-4H3/b14-10+
InChIKeyKKWBMYVKHNGQMO-GXDHUFHOSA-N
XLogP1.56
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-methylethanimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[[N-(2-methoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 142358791
1-[2-[[N-[(2-methoxyphenyl)methyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 153296964
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-formamidomethanimidothioate
CID 166942356
1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118411937
1-[2-[[(Z)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 172956426
1-[2-[[(Z)-1-(3-chloro-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118451309
1-methyl-4-[3-methyl-2-[(4-methylphenyl)methoxymethyl]phenyl]tetrazol-5-one
CID 118054306
1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118279047
1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118459385
N-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide
CID 123457355
1-[2-[[(Z)-1-(3-cyclopropyl-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118411978
1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118480788

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-methylethanimidothioate?
The IUPAC name of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-methylethanimidothioate (CID 159164165) is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-methylethanimidothioate.
What is the SMILES notation for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-methylethanimidothioate?
The canonical SMILES for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-methylethanimidothioate is C/N=C(\C)SCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-methylethanimidothioate?
The InChIKey is KKWBMYVKHNGQMO-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-9-6-5-7-12(11(9)8-20-10(2)14-3)18-13(19)17(4)15-16-18/h5-7H,8H2,1-4H3/b14-10+.
What are the key properties of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-methylethanimidothioate?
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-methylethanimidothioate has a molecular weight of 291.38 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-methylethanimidothioate is sourced from PubChem (CID 159164165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).