S-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenecarbothioate

C17H17NO2S — CID 177436711

IUPACS-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenecarbothioate
SMILESCO/N=C(\C)c1ccccc1SC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17NO2S/c1-12-8-10-14(11-9-12)17(19)21-16-7-5-4-6-15(16)13(2)18-20-3/h4-11H,1-3H3/b18-13+
InChIKeyATTWXHLOIFUCLL-QGOAFFKASA-N
MW299.40 g/mol
LogP4.30
Rot. Bonds4

About S-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenecarbothioate

S-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenecarbothioate (PubChem CID 177436711) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is S-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenecarbothioate
PubChem CID177436711
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC NameS-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenecarbothioate
SMILESCO/N=C(\C)c1ccccc1SC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17NO2S/c1-12-8-10-14(11-9-12)17(19)21-16-7-5-4-6-15(16)13(2)18-20-3/h4-11H,1-3H3/b18-13+
InChIKeyATTWXHLOIFUCLL-QGOAFFKASA-N
XLogP4.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-(2-methoxyphenyl) 4-methylbenzenecarbothioate
CID 71424102
ethane;1-(2-hydroxyphenyl)ethanone;2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenol
CID 172964742
[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
CID 122367143
(Z)-1-(2-ethylphenyl)-N-methoxyethanimine
CID 59119889
(Z)-1-(2-fluorophenyl)-N-methoxyethanimine
CID 18416418
[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-methylsulfanylbenzoate
CID 8795625
S-(4-methylphenyl) 4-methoxybenzenecarbothioate
CID 797384
hydroxy-[[4-(2-methoxycarbonylphenyl)sulfanylcarbonylphenyl]methoxy]-oxoazanium
CID 53394349
(2E)-2-methoxyimino-N-methyl-2-[2-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024287
N-[2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-N-propan-2-ylcarbamoyl chloride
CID 54328671
2-methoxy-N-[(Z)-1-(4-methylphenyl)ethylideneamino]benzamide
CID 6152790
[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-ethylsulfanylbenzoate
CID 8795841

Frequently Asked Questions

What is the IUPAC name of S-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenecarbothioate?
The IUPAC name of S-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenecarbothioate (CID 177436711) is S-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenecarbothioate.
What is the SMILES notation for S-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenecarbothioate?
The canonical SMILES for S-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenecarbothioate is CO/N=C(\C)c1ccccc1SC(=O)c1ccc(C)cc1.
What is the InChIKey of S-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenecarbothioate?
The InChIKey is ATTWXHLOIFUCLL-QGOAFFKASA-N. The full InChI is InChI=1S/C17H17NO2S/c1-12-8-10-14(11-9-12)17(19)21-16-7-5-4-6-15(16)13(2)18-20-3/h4-11H,1-3H3/b18-13+.
What are the key properties of S-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenecarbothioate?
S-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenecarbothioate has a molecular weight of 299.40 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenecarbothioate is sourced from PubChem (CID 177436711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).