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

C20H23N5O2S2 — CID 153296964

IUPAC1-[2-[[N-[(2-methoxyphenyl)methyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCOc1ccccc1C/N=C(\SC)SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C20H23N5O2S2/c1-14-8-7-10-17(25-20(26)24(2)22-23-25)16(14)13-29-19(28-4)21-12-15-9-5-6-11-18(15)27-3/h5-11H,12-13H2,1-4H3/b21-19+
InChIKeyYZKPZEYNKYHWDI-XUTLUUPISA-N
MW429.57 g/mol
LogP3.44
Rot. Bonds6

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

1-[2-[[N-[(2-methoxyphenyl)methyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 153296964) has the molecular formula C20H23N5O2S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-[2-[[N-[(2-methoxyphenyl)methyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[N-[(2-methoxyphenyl)methyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID153296964
Molecular FormulaC20H23N5O2S2
Molecular Weight429.57 g/mol
Exact Mass429.13
IUPAC Name1-[2-[[N-[(2-methoxyphenyl)methyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCOc1ccccc1C/N=C(\SC)SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C20H23N5O2S2/c1-14-8-7-10-17(25-20(26)24(2)22-23-25)16(14)13-29-19(28-4)21-12-15-9-5-6-11-18(15)27-3/h5-11H,12-13H2,1-4H3/b21-19+
InChIKeyYZKPZEYNKYHWDI-XUTLUUPISA-N
XLogP3.44
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.44
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)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 142358791
[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
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-formamidomethanimidothioate
CID 166942356
1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803984
1-[2-[(butan-2-ylideneamino)oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118459478
1-[3-methoxy-2-(pyridin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707211
1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140804085
1-[3-methoxy-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172966878
1-[2-[(2-ethylphenoxy)methyl]-3-prop-1-ynylphenyl]-4-methyltetrazol-5-one
CID 140803493
1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719218
1-[3-methoxy-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707086

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[N-[(2-methoxyphenyl)methyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[N-[(2-methoxyphenyl)methyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 153296964) is 1-[2-[[N-[(2-methoxyphenyl)methyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[N-[(2-methoxyphenyl)methyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[N-[(2-methoxyphenyl)methyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one is COc1ccccc1C/N=C(\SC)SCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[[N-[(2-methoxyphenyl)methyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is YZKPZEYNKYHWDI-XUTLUUPISA-N. The full InChI is InChI=1S/C20H23N5O2S2/c1-14-8-7-10-17(25-20(26)24(2)22-23-25)16(14)13-29-19(28-4)21-12-15-9-5-6-11-18(15)27-3/h5-11H,12-13H2,1-4H3/b21-19+.
What are the key properties of 1-[2-[[N-[(2-methoxyphenyl)methyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[N-[(2-methoxyphenyl)methyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 429.57 g/mol, XLogP of 3.44, 6 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)methyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 153296964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).