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

C20H22FN5OS2 — CID 142358808

IUPAC1-[2-[[N-[2-(3-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCS/C(=N\CCc1cccc(F)c1)SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C20H22FN5OS2/c1-14-6-4-9-18(26-20(27)25(2)23-24-26)17(14)13-29-19(28-3)22-11-10-15-7-5-8-16(21)12-15/h4-9,12H,10-11,13H2,1-3H3/b22-19+
InChIKeyPOEYVOYGWBRJDN-ZBJSNUHESA-N
MW431.56 g/mol
LogP3.61
Rot. Bonds6

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

1-[2-[[N-[2-(3-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 142358808) has the molecular formula C20H22FN5OS2 and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-[2-[[N-[2-(3-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[N-[2-(3-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID142358808
Molecular FormulaC20H22FN5OS2
Molecular Weight431.56 g/mol
Exact Mass431.12
IUPAC Name1-[2-[[N-[2-(3-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCS/C(=N\CCc1cccc(F)c1)SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C20H22FN5OS2/c1-14-6-4-9-18(26-20(27)25(2)23-24-26)17(14)13-29-19(28-3)22-11-10-15-7-5-8-16(21)12-15/h4-9,12H,10-11,13H2,1-3H3/b22-19+
InChIKeyPOEYVOYGWBRJDN-ZBJSNUHESA-N
XLogP3.61
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[N-[2-(3-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[N-[2-(3-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 142358808) is 1-[2-[[N-[2-(3-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[N-[2-(3-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[N-[2-(3-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one is CS/C(=N\CCc1cccc(F)c1)SCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[[N-[2-(3-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is POEYVOYGWBRJDN-ZBJSNUHESA-N. The full InChI is InChI=1S/C20H22FN5OS2/c1-14-6-4-9-18(26-20(27)25(2)23-24-26)17(14)13-29-19(28-3)22-11-10-15-7-5-8-16(21)12-15/h4-9,12H,10-11,13H2,1-3H3/b22-19+.
What are the key properties of 1-[2-[[N-[2-(3-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[N-[2-(3-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 431.56 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[N-[2-(3-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 142358808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).