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

C18H21ClN2O2S — CID 9357770

IUPAC(4-chlorophenyl)methyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate
SMILESCOc1ccc(CC/N=C(\N)SCc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C18H21ClN2O2S/c1-22-16-8-5-13(11-17(16)23-2)9-10-21-18(20)24-12-14-3-6-15(19)7-4-14/h3-8,11H,9-10,12H2,1-2H3,(H2,20,21)
InChIKeyFOACWSCWZGZPGZ-UHFFFAOYSA-N
MW364.90 g/mol
LogP4.15
Rot. Bonds7

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

(4-chlorophenyl)methyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate (PubChem CID 9357770) has the molecular formula C18H21ClN2O2S and a molecular weight of 364.90 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate
PubChem CID9357770
Molecular FormulaC18H21ClN2O2S
Molecular Weight364.90 g/mol
Exact Mass364.10
IUPAC Name(4-chlorophenyl)methyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate
SMILESCOc1ccc(CC/N=C(\N)SCc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C18H21ClN2O2S/c1-22-16-8-5-13(11-17(16)23-2)9-10-21-18(20)24-12-14-3-6-15(19)7-4-14/h3-8,11H,9-10,12H2,1-2H3,(H2,20,21)
InChIKeyFOACWSCWZGZPGZ-UHFFFAOYSA-N
XLogP4.15
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 54.15
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

benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate
CID 8773671
(3-fluoro-4-methoxyphenyl)methyl N'-(2-phenylethyl)carbamimidothioate
CID 8775433
N-[2-(3,4-dimethoxyphenyl)ethyl]propan-2-imine
CID 10857049
1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride
CID 11358539
2-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111022763
2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035
2-[4-(4-chlorophenoxy)-3-methoxyphenyl]ethanamine
CID 118338803
N'-[2-(3,4-dimethoxyphenyl)ethyl]cyclopentanecarboximidamide
CID 63173820
1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 110912009
1-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111024794
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine
CID 110928047
(2R)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanimidamide
CID 6341030

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate?
The IUPAC name of (4-chlorophenyl)methyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate (CID 9357770) is (4-chlorophenyl)methyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate.
What is the SMILES notation for (4-chlorophenyl)methyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate?
The canonical SMILES for (4-chlorophenyl)methyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate is COc1ccc(CC/N=C(\N)SCc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of (4-chlorophenyl)methyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate?
The InChIKey is FOACWSCWZGZPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2S/c1-22-16-8-5-13(11-17(16)23-2)9-10-21-18(20)24-12-14-3-6-15(19)7-4-14/h3-8,11H,9-10,12H2,1-2H3,(H2,20,21).
What are the key properties of (4-chlorophenyl)methyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate?
(4-chlorophenyl)methyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate has a molecular weight of 364.90 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate is sourced from PubChem (CID 9357770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).