(5-acetyl-2-methoxyphenyl)methyl N'-(benzenesulfonyl)-N-(2-methylphenyl)carbamimidothioate

C24H24N2O4S2 — CID 134097257

IUPAC(5-acetyl-2-methoxyphenyl)methyl N'-(benzenesulfonyl)-N-(2-methylphenyl)carbamimidothioate
SMILESCOc1ccc(C(C)=O)cc1CS/C(=N\S(=O)(=O)c1ccccc1)Nc1ccccc1C
InChIInChI=1S/C24H24N2O4S2/c1-17-9-7-8-12-22(17)25-24(26-32(28,29)21-10-5-4-6-11-21)31-16-20-15-19(18(2)27)13-14-23(20)30-3/h4-15H,16H2,1-3H3,(H,25,26)
InChIKeyYFNMUNGFGIXIMS-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.30
Rot. Bonds7

About (5-acetyl-2-methoxyphenyl)methyl N'-(benzenesulfonyl)-N-(2-methylphenyl)carbamimidothioate

(5-acetyl-2-methoxyphenyl)methyl N'-(benzenesulfonyl)-N-(2-methylphenyl)carbamimidothioate (PubChem CID 134097257) has the molecular formula C24H24N2O4S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl N'-(benzenesulfonyl)-N-(2-methylphenyl)carbamimidothioate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl N'-(benzenesulfonyl)-N-(2-methylphenyl)carbamimidothioate
PubChem CID134097257
Molecular FormulaC24H24N2O4S2
Molecular Weight468.60 g/mol
Exact Mass468.12
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl N'-(benzenesulfonyl)-N-(2-methylphenyl)carbamimidothioate
SMILESCOc1ccc(C(C)=O)cc1CS/C(=N\S(=O)(=O)c1ccccc1)Nc1ccccc1C
InChIInChI=1S/C24H24N2O4S2/c1-17-9-7-8-12-22(17)25-24(26-32(28,29)21-10-5-4-6-11-21)31-16-20-15-19(18(2)27)13-14-23(20)30-3/h4-15H,16H2,1-3H3,(H,25,26)
InChIKeyYFNMUNGFGIXIMS-UHFFFAOYSA-N
XLogP5.30
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5-acetyl-2-methoxyphenyl)methyl-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
CID 8810019
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(2-chlorophenyl)acetamide
CID 8574543
(5-acetyl-2-methoxyphenyl)methyl 3-(benzenesulfonamido)propanoate
CID 7909301
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
2-(5-acetyl-2-methoxyphenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]acetamide
CID 17427408
1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone
CID 103600943
(5-acetyl-2-methoxyphenyl)methyl thiocyanate
CID 2803530
2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(2-methylphenyl)acetamide
CID 112996092
2-(5-acetyl-2-methoxyphenyl)-N-(5-chloro-2-methylphenyl)acetamide
CID 30843617
(5-acetyl-2-methoxyphenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 24978644
1-[4-methoxy-3-(propylsulfanylmethyl)phenyl]ethanone
CID 43789572

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl N'-(benzenesulfonyl)-N-(2-methylphenyl)carbamimidothioate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl N'-(benzenesulfonyl)-N-(2-methylphenyl)carbamimidothioate (CID 134097257) is (5-acetyl-2-methoxyphenyl)methyl N'-(benzenesulfonyl)-N-(2-methylphenyl)carbamimidothioate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl N'-(benzenesulfonyl)-N-(2-methylphenyl)carbamimidothioate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl N'-(benzenesulfonyl)-N-(2-methylphenyl)carbamimidothioate is COc1ccc(C(C)=O)cc1CS/C(=N\S(=O)(=O)c1ccccc1)Nc1ccccc1C.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl N'-(benzenesulfonyl)-N-(2-methylphenyl)carbamimidothioate?
The InChIKey is YFNMUNGFGIXIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S2/c1-17-9-7-8-12-22(17)25-24(26-32(28,29)21-10-5-4-6-11-21)31-16-20-15-19(18(2)27)13-14-23(20)30-3/h4-15H,16H2,1-3H3,(H,25,26).
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl N'-(benzenesulfonyl)-N-(2-methylphenyl)carbamimidothioate?
(5-acetyl-2-methoxyphenyl)methyl N'-(benzenesulfonyl)-N-(2-methylphenyl)carbamimidothioate has a molecular weight of 468.60 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl N'-(benzenesulfonyl)-N-(2-methylphenyl)carbamimidothioate is sourced from PubChem (CID 134097257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).