(4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate

C21H28N2O2S — CID 8776065

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
SMILESCC[C@@H](C)c1ccc(/N=C(\N)SCc2cc(OC)c(OC)cc2C)cc1
InChIInChI=1S/C21H28N2O2S/c1-6-14(2)16-7-9-18(10-8-16)23-21(22)26-13-17-12-20(25-5)19(24-4)11-15(17)3/h7-12,14H,6,13H2,1-5H3,(H2,22,23)/t14-/m1/s1
InChIKeyAJGDAZNQLFJZQF-CQSZACIVSA-N
MW372.53 g/mol
LogP5.41
Rot. Bonds7

About (4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate

(4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate (PubChem CID 8776065) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
PubChem CID8776065
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
SMILESCC[C@@H](C)c1ccc(/N=C(\N)SCc2cc(OC)c(OC)cc2C)cc1
InChIInChI=1S/C21H28N2O2S/c1-6-14(2)16-7-9-18(10-8-16)23-21(22)26-13-17-12-20(25-5)19(24-4)11-15(17)3/h7-12,14H,6,13H2,1-5H3,(H2,22,23)/t14-/m1/s1
InChIKeyAJGDAZNQLFJZQF-CQSZACIVSA-N
XLogP5.41
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.41
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'}

Analyze (4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4,5-dimethoxy-2-methylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776679
(4,5-dimethoxy-2-methylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775720
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8776044
(4,5-dimethoxy-2-methylphenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
CID 8775208
2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776009
(4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8775986
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
(2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8775994
(4-propan-2-ylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776676
4-butan-2-yl-2-methoxyphenol;methane
CID 158403359
4-chloro-3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]aniline
CID 79127474
(2-methylphenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate
CID 8776504

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate (CID 8776065) is (4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate is CC[C@@H](C)c1ccc(/N=C(\N)SCc2cc(OC)c(OC)cc2C)cc1.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate?
The InChIKey is AJGDAZNQLFJZQF-CQSZACIVSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-6-14(2)16-7-9-18(10-8-16)23-21(22)26-13-17-12-20(25-5)19(24-4)11-15(17)3/h7-12,14H,6,13H2,1-5H3,(H2,22,23)/t14-/m1/s1.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate?
(4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate has a molecular weight of 372.53 g/mol, XLogP of 5.41, 7 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'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate is sourced from PubChem (CID 8776065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).