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

C12H14N6O2S — CID 166942356

IUPAC[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-formamidomethanimidothioate
SMILESCc1cccc(-n2nnn(C)c2=O)c1CSC=NNC=O
InChIInChI=1S/C12H14N6O2S/c1-9-4-3-5-11(18-12(20)17(2)15-16-18)10(9)6-21-8-14-13-7-19/h3-5,7-8H,6H2,1-2H3,(H,13,19)
InChIKeyXTCSGRHNOZCYCL-UHFFFAOYSA-N
MW306.35 g/mol
LogP0.20
Rot. Bonds6

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

[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-formamidomethanimidothioate (PubChem CID 166942356) has the molecular formula C12H14N6O2S and a molecular weight of 306.35 g/mol. Its IUPAC name is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-formamidomethanimidothioate.

Molecular Properties

Compound Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-formamidomethanimidothioate
PubChem CID166942356
Molecular FormulaC12H14N6O2S
Molecular Weight306.35 g/mol
Exact Mass306.09
IUPAC Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-formamidomethanimidothioate
SMILESCc1cccc(-n2nnn(C)c2=O)c1CSC=NNC=O
InChIInChI=1S/C12H14N6O2S/c1-9-4-3-5-11(18-12(20)17(2)15-16-18)10(9)6-21-8-14-13-7-19/h3-5,7-8H,6H2,1-2H3,(H,13,19)
InChIKeyXTCSGRHNOZCYCL-UHFFFAOYSA-N
XLogP0.20
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-methylethanimidothioate
CID 159164165
1-methyl-4-[3-methyl-2-[(4-methylphenyl)methoxymethyl]phenyl]tetrazol-5-one
CID 118054306
1-[2-[[N-[(2-methoxyphenyl)methyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 153296964
1-[2-[[N-(2-methoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 142358791
N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]cyclopropanecarboxamide
CID 130318251
1-methyl-4-[3-methyl-2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
CID 118409265
1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118459385
N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy]formamide
CID 130318582
1-methyl-4-[3-methyl-2-(phenoxyiminomethyl)phenyl]tetrazol-5-one
CID 142358823
methyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate
CID 121388720
1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118411937
1-methyl-4-[3-methyl-2-[(2-methyl-4-naphthalen-2-ylphenoxy)methyl]phenyl]tetrazol-5-one
CID 121382546

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-formamidomethanimidothioate?
The IUPAC name of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-formamidomethanimidothioate (CID 166942356) is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-formamidomethanimidothioate.
What is the SMILES notation for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-formamidomethanimidothioate?
The canonical SMILES for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-formamidomethanimidothioate is Cc1cccc(-n2nnn(C)c2=O)c1CSC=NNC=O.
What is the InChIKey of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-formamidomethanimidothioate?
The InChIKey is XTCSGRHNOZCYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2S/c1-9-4-3-5-11(18-12(20)17(2)15-16-18)10(9)6-21-8-14-13-7-19/h3-5,7-8H,6H2,1-2H3,(H,13,19).
What are the key properties of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-formamidomethanimidothioate?
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-formamidomethanimidothioate has a molecular weight of 306.35 g/mol, XLogP of 0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-formamidomethanimidothioate is sourced from PubChem (CID 166942356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).