(4,5-dimethoxy-2-methylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate

C19H24N2O2S — CID 8775720

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
SMILESCOc1cc(C)c(CS/C(N)=N/[C@@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C19H24N2O2S/c1-13-10-17(22-3)18(23-4)11-16(13)12-24-19(20)21-14(2)15-8-6-5-7-9-15/h5-11,14H,12H2,1-4H3,(H2,20,21)/t14-/m0/s1
InChIKeyITASNUJHGOOFKX-AWEZNQCLSA-N
MW344.48 g/mol
LogP4.32
Rot. Bonds6

About (4,5-dimethoxy-2-methylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate

(4,5-dimethoxy-2-methylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate (PubChem CID 8775720) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
PubChem CID8775720
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
SMILESCOc1cc(C)c(CS/C(N)=N/[C@@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C19H24N2O2S/c1-13-10-17(22-3)18(23-4)11-16(13)12-24-19(20)21-14(2)15-8-6-5-7-9-15/h5-11,14H,12H2,1-4H3,(H2,20,21)/t14-/m0/s1
InChIKeyITASNUJHGOOFKX-AWEZNQCLSA-N
XLogP4.32
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2,5-dimethylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775700
(2-chlorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775634
(4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776065
(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775706
(4,5-dimethoxy-2-methylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776679
(4,5-dimethoxy-2-methylphenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
CID 8775208
(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775658
(4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775714
(2R)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanimidamide
CID 6341030
benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate
CID 8773671
2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 7861348
2-[1-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 62359901

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate (CID 8775720) is (4,5-dimethoxy-2-methylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate is COc1cc(C)c(CS/C(N)=N/[C@@H](C)c2ccccc2)cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
The InChIKey is ITASNUJHGOOFKX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-13-10-17(22-3)18(23-4)11-16(13)12-24-19(20)21-14(2)15-8-6-5-7-9-15/h5-11,14H,12H2,1-4H3,(H2,20,21)/t14-/m0/s1.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
(4,5-dimethoxy-2-methylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate has a molecular weight of 344.48 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate is sourced from PubChem (CID 8775720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).