ethyl N'-(2-ethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate

C27H32N2O3S — CID 17256145

IUPACethyl N'-(2-ethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate
SMILESCCOc1ccccc1/N=C(\SCC)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/C27H32N2O3S/c1-5-32-26-10-8-7-9-25(26)28-27(33-6-2)29(19-21-11-15-23(30-3)16-12-21)20-22-13-17-24(31-4)18-14-22/h7-18H,5-6,19-20H2,1-4H3/b28-27-
InChIKeyIZGWVOUNVGZUOA-DQSJHHFOSA-N
MW464.63 g/mol
LogP6.55
Rot. Bonds10

About ethyl N'-(2-ethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate

ethyl N'-(2-ethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate (PubChem CID 17256145) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is ethyl N'-(2-ethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-(2-ethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate
PubChem CID17256145
Molecular FormulaC27H32N2O3S
Molecular Weight464.63 g/mol
Exact Mass464.21
IUPAC Nameethyl N'-(2-ethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate
SMILESCCOc1ccccc1/N=C(\SCC)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/C27H32N2O3S/c1-5-32-26-10-8-7-9-25(26)28-27(33-6-2)29(19-21-11-15-23(30-3)16-12-21)20-22-13-17-24(31-4)18-14-22/h7-18H,5-6,19-20H2,1-4H3/b28-27-
InChIKeyIZGWVOUNVGZUOA-DQSJHHFOSA-N
XLogP6.55
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 56.55
H-Bond Donors ≤ 50
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

ethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256190
benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate
CID 17256361
benzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
CID 17256304
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-methylphenyl)carbamimidothioate
CID 17255997
methyl N'-(2-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate
CID 17256025
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
CID 17256049
ethyl N'-[2-chloro-5-(trifluoromethyl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256216
methyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17255994
benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(4-phenyldiazenylphenyl)carbamimidothioate
CID 17256377
2-ethoxy-N-[2-[ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 55593757
phenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide
CID 17388356
benzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
CID 17256368

Frequently Asked Questions

What is the IUPAC name of ethyl N'-(2-ethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate?
The IUPAC name of ethyl N'-(2-ethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate (CID 17256145) is ethyl N'-(2-ethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate.
What is the SMILES notation for ethyl N'-(2-ethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate?
The canonical SMILES for ethyl N'-(2-ethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate is CCOc1ccccc1/N=C(\SCC)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.
What is the InChIKey of ethyl N'-(2-ethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate?
The InChIKey is IZGWVOUNVGZUOA-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-5-32-26-10-8-7-9-25(26)28-27(33-6-2)29(19-21-11-15-23(30-3)16-12-21)20-22-13-17-24(31-4)18-14-22/h7-18H,5-6,19-20H2,1-4H3/b28-27-.
What are the key properties of ethyl N'-(2-ethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate?
ethyl N'-(2-ethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate has a molecular weight of 464.63 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-(2-ethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate is sourced from PubChem (CID 17256145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).