benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate

C18H22N2O2S — CID 8773671

IUPACbenzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate
SMILESCOc1ccc(CC/N=C(\N)SCc2ccccc2)cc1OC
InChIInChI=1S/C18H22N2O2S/c1-21-16-9-8-14(12-17(16)22-2)10-11-20-18(19)23-13-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H2,19,20)
InChIKeyILMJSKXEZLZCMW-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.49
Rot. Bonds7

About benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate

benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate (PubChem CID 8773671) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate
PubChem CID8773671
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Namebenzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate
SMILESCOc1ccc(CC/N=C(\N)SCc2ccccc2)cc1OC
InChIInChI=1S/C18H22N2O2S/c1-21-16-9-8-14(12-17(16)22-2)10-11-20-18(19)23-13-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H2,19,20)
InChIKeyILMJSKXEZLZCMW-UHFFFAOYSA-N
XLogP3.49
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.49
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

(4-chlorophenyl)methyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate
CID 9357770
(3-fluoro-4-methoxyphenyl)methyl N'-(2-phenylethyl)carbamimidothioate
CID 8775433
(2R)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanimidamide
CID 6341030
N-[2-(3,4-dimethoxyphenyl)ethyl]propan-2-imine
CID 10857049
1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride
CID 11358539
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111096788
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111028429
benzyl N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611141
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenylcyclopropyl)guanidine
CID 111046099
N'-[2-(3,4-dimethoxyphenyl)ethyl]cyclopentanecarboximidamide
CID 63173820
1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 110912009
1-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-methylcarbonimidoyl]-3-phenylurea
CID 129259360

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate?
The IUPAC name of benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate (CID 8773671) is benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate.
What is the SMILES notation for benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate?
The canonical SMILES for benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate is COc1ccc(CC/N=C(\N)SCc2ccccc2)cc1OC.
What is the InChIKey of benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate?
The InChIKey is ILMJSKXEZLZCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-21-16-9-8-14(12-17(16)22-2)10-11-20-18(19)23-13-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H2,19,20).
What are the key properties of benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate?
benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate has a molecular weight of 330.45 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate is sourced from PubChem (CID 8773671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).