1-[2-[[N-(2-methoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one

C19H21N5O2S2 — CID 142358791

IUPAC1-[2-[[N-(2-methoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCOc1ccccc1/N=C(\SC)SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C19H21N5O2S2/c1-13-8-7-10-16(24-19(25)23(2)21-22-24)14(13)12-28-18(27-4)20-15-9-5-6-11-17(15)26-3/h5-11H,12H2,1-4H3/b20-18+
InChIKeyYMXAHAXGNQAFKF-CZIZESTLSA-N
MW415.54 g/mol
LogP3.57
Rot. Bonds5

About 1-[2-[[N-(2-methoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[[N-(2-methoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 142358791) has the molecular formula C19H21N5O2S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-[2-[[N-(2-methoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[N-(2-methoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID142358791
Molecular FormulaC19H21N5O2S2
Molecular Weight415.54 g/mol
Exact Mass415.11
IUPAC Name1-[2-[[N-(2-methoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCOc1ccccc1/N=C(\SC)SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C19H21N5O2S2/c1-13-8-7-10-16(24-19(25)23(2)21-22-24)14(13)12-28-18(27-4)20-15-9-5-6-11-17(15)26-3/h5-11H,12H2,1-4H3/b20-18+
InChIKeyYMXAHAXGNQAFKF-CZIZESTLSA-N
XLogP3.57
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-methylethanimidothioate
CID 159164165
1-[2-[[6-(2-methoxyphenyl)-2-methyl-3-pyridinyl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121380873
1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803984
1-[3-methoxy-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172966878
1-[3-methoxy-2-(pyridin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707211
methyl N-[[2-methoxy-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate
CID 130318263
1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121382566
1-[3-methoxy-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707086
1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 90262136
1-[2-[(butan-2-ylideneamino)oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118459478
1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121382578

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[N-(2-methoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[N-(2-methoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 142358791) is 1-[2-[[N-(2-methoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[N-(2-methoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[N-(2-methoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one is COc1ccccc1/N=C(\SC)SCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[[N-(2-methoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is YMXAHAXGNQAFKF-CZIZESTLSA-N. The full InChI is InChI=1S/C19H21N5O2S2/c1-13-8-7-10-16(24-19(25)23(2)21-22-24)14(13)12-28-18(27-4)20-15-9-5-6-11-17(15)26-3/h5-11H,12H2,1-4H3/b20-18+.
What are the key properties of 1-[2-[[N-(2-methoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[N-(2-methoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 415.54 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[N-(2-methoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 142358791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).