benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(4-phenyldiazenylphenyl)carbamimidothioate

C36H34N4O2S — CID 17256377

IUPACbenzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(4-phenyldiazenylphenyl)carbamimidothioate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccc(/N=N/c3ccccc3)cc2)SCc2ccccc2)cc1
InChIInChI=1S/C36H34N4O2S/c1-41-34-21-13-28(14-22-34)25-40(26-29-15-23-35(42-2)24-16-29)36(43-27-30-9-5-3-6-10-30)37-31-17-19-33(20-18-31)39-38-32-11-7-4-8-12-32/h3-24H,25-27H2,1-2H3/b37-36-,39-38+
InChIKeyHTQYPXQBKLPBLT-ZJVCJYNNSA-N
MW586.76 g/mol
LogP9.74
Rot. Bonds11

About benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(4-phenyldiazenylphenyl)carbamimidothioate

benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(4-phenyldiazenylphenyl)carbamimidothioate (PubChem CID 17256377) has the molecular formula C36H34N4O2S and a molecular weight of 586.76 g/mol. Its IUPAC name is benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(4-phenyldiazenylphenyl)carbamimidothioate.

Molecular Properties

Compound Namebenzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(4-phenyldiazenylphenyl)carbamimidothioate
PubChem CID17256377
Molecular FormulaC36H34N4O2S
Molecular Weight586.76 g/mol
Exact Mass586.24
IUPAC Namebenzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(4-phenyldiazenylphenyl)carbamimidothioate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccc(/N=N/c3ccccc3)cc2)SCc2ccccc2)cc1
InChIInChI=1S/C36H34N4O2S/c1-41-34-21-13-28(14-22-34)25-40(26-29-15-23-35(42-2)24-16-29)36(43-27-30-9-5-3-6-10-30)37-31-17-19-33(20-18-31)39-38-32-11-7-4-8-12-32/h3-24H,25-27H2,1-2H3/b37-36-,39-38+
InChIKeyHTQYPXQBKLPBLT-ZJVCJYNNSA-N
XLogP9.74
TPSA58.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.76
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
CID 17256368
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'-(4-anilinophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256076
ethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256190
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[4-(trifluoromethyl)phenyl]carbamimidothioate
CID 17256085
ethyl N'-(2-ethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate
CID 17256145
phenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide
CID 17388356
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-methylphenyl)carbamimidothioate
CID 17255997
benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid
CID 122204874
methyl N'-(2-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate
CID 17256025
N'-(4-methoxyphenyl)-N,N-dimethyl-2-phenylethanimidamide
CID 525856

Frequently Asked Questions

What is the IUPAC name of benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(4-phenyldiazenylphenyl)carbamimidothioate?
The IUPAC name of benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(4-phenyldiazenylphenyl)carbamimidothioate (CID 17256377) is benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(4-phenyldiazenylphenyl)carbamimidothioate.
What is the SMILES notation for benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(4-phenyldiazenylphenyl)carbamimidothioate?
The canonical SMILES for benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(4-phenyldiazenylphenyl)carbamimidothioate is COc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccc(/N=N/c3ccccc3)cc2)SCc2ccccc2)cc1.
What is the InChIKey of benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(4-phenyldiazenylphenyl)carbamimidothioate?
The InChIKey is HTQYPXQBKLPBLT-ZJVCJYNNSA-N. The full InChI is InChI=1S/C36H34N4O2S/c1-41-34-21-13-28(14-22-34)25-40(26-29-15-23-35(42-2)24-16-29)36(43-27-30-9-5-3-6-10-30)37-31-17-19-33(20-18-31)39-38-32-11-7-4-8-12-32/h3-24H,25-27H2,1-2H3/b37-36-,39-38+.
What are the key properties of benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(4-phenyldiazenylphenyl)carbamimidothioate?
benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(4-phenyldiazenylphenyl)carbamimidothioate has a molecular weight of 586.76 g/mol, XLogP of 9.74, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(4-phenyldiazenylphenyl)carbamimidothioate is sourced from PubChem (CID 17256377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).