benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate

C33H36N2O2S — CID 17256361

IUPACbenzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccccc2C(C)C)SCc2ccccc2)cc1
InChIInChI=1S/C33H36N2O2S/c1-25(2)31-12-8-9-13-32(31)34-33(38-24-28-10-6-5-7-11-28)35(22-26-14-18-29(36-3)19-15-26)23-27-16-20-30(37-4)21-17-27/h5-21,25H,22-24H2,1-4H3/b34-33-
InChIKeyFRSFETYTCQSHIJ-YHZPTAEISA-N
MW524.73 g/mol
LogP8.45
Rot. Bonds10

About benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate

benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate (PubChem CID 17256361) has the molecular formula C33H36N2O2S and a molecular weight of 524.73 g/mol. Its IUPAC name is benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate.

Molecular Properties

Compound Namebenzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate
PubChem CID17256361
Molecular FormulaC33H36N2O2S
Molecular Weight524.73 g/mol
Exact Mass524.25
IUPAC Namebenzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccccc2C(C)C)SCc2ccccc2)cc1
InChIInChI=1S/C33H36N2O2S/c1-25(2)31-12-8-9-13-32(31)34-33(38-24-28-10-6-5-7-11-28)35(22-26-14-18-29(36-3)19-15-26)23-27-16-20-30(37-4)21-17-27/h5-21,25H,22-24H2,1-4H3/b34-33-
InChIKeyFRSFETYTCQSHIJ-YHZPTAEISA-N
XLogP8.45
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.73
LogP ≤ 58.45
H-Bond Donors ≤ 50
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'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
CID 17256304
benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(4-phenyldiazenylphenyl)carbamimidothioate
CID 17256377
ethyl N'-(2-ethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate
CID 17256145
benzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
CID 17256368
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
phenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide
CID 17388356
methyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17255994
ethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256190
benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid
CID 122204874
methyl N'-(4-anilinophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256076

Frequently Asked Questions

What is the IUPAC name of benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate?
The IUPAC name of benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate (CID 17256361) is benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate.
What is the SMILES notation for benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate?
The canonical SMILES for benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate is COc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccccc2C(C)C)SCc2ccccc2)cc1.
What is the InChIKey of benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate?
The InChIKey is FRSFETYTCQSHIJ-YHZPTAEISA-N. The full InChI is InChI=1S/C33H36N2O2S/c1-25(2)31-12-8-9-13-32(31)34-33(38-24-28-10-6-5-7-11-28)35(22-26-14-18-29(36-3)19-15-26)23-27-16-20-30(37-4)21-17-27/h5-21,25H,22-24H2,1-4H3/b34-33-.
What are the key properties of benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate?
benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate has a molecular weight of 524.73 g/mol, XLogP of 8.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate is sourced from PubChem (CID 17256361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).