methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2,4,6-trimethylphenyl)carbamimidothioate;hydroiodide

C27H33IN2O2S — CID 17256014

IUPACmethyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2,4,6-trimethylphenyl)carbamimidothioate;hydroiodide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2c(C)cc(C)cc2C)SC)cc1.I
InChIInChI=1S/C27H32N2O2S.HI/c1-19-15-20(2)26(21(3)16-19)28-27(32-6)29(17-22-7-11-24(30-4)12-8-22)18-23-9-13-25(31-5)14-10-23;/h7-16H,17-18H2,1-6H3;1H/b28-27-;
InChIKeyKGBXQTYXPUCGEL-LXCLTORNSA-N
MW576.54 g/mol
LogP7.30
Rot. Bonds7

About methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2,4,6-trimethylphenyl)carbamimidothioate;hydroiodide

methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2,4,6-trimethylphenyl)carbamimidothioate;hydroiodide (PubChem CID 17256014) has the molecular formula C27H33IN2O2S and a molecular weight of 576.54 g/mol. Its IUPAC name is methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2,4,6-trimethylphenyl)carbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2,4,6-trimethylphenyl)carbamimidothioate;hydroiodide
PubChem CID17256014
Molecular FormulaC27H33IN2O2S
Molecular Weight576.54 g/mol
Exact Mass576.13
IUPAC Namemethyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2,4,6-trimethylphenyl)carbamimidothioate;hydroiodide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2c(C)cc(C)cc2C)SC)cc1.I
InChIInChI=1S/C27H32N2O2S.HI/c1-19-15-20(2)26(21(3)16-19)28-27(32-6)29(17-22-7-11-24(30-4)12-8-22)18-23-9-13-25(31-5)14-10-23;/h7-16H,17-18H2,1-6H3;1H/b28-27-;
InChIKeyKGBXQTYXPUCGEL-LXCLTORNSA-N
XLogP7.30
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.54
LogP ≤ 57.30
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-methylphenyl)carbamimidothioate
CID 17255997
methyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17255994
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[4-(trifluoromethyl)phenyl]carbamimidothioate
CID 17256085
methyl N'-(2-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate
CID 17256025
methyl N'-(4-anilinophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256076
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
CID 17256049
ethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256190
methyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256118
ethyl N'-[2-chloro-5-(trifluoromethyl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256216
3-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)propan-1-one
CID 10802865
benzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
CID 17256304
3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 17369584

Frequently Asked Questions

What is the IUPAC name of methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2,4,6-trimethylphenyl)carbamimidothioate;hydroiodide?
The IUPAC name of methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2,4,6-trimethylphenyl)carbamimidothioate;hydroiodide (CID 17256014) is methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2,4,6-trimethylphenyl)carbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2,4,6-trimethylphenyl)carbamimidothioate;hydroiodide?
The canonical SMILES for methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2,4,6-trimethylphenyl)carbamimidothioate;hydroiodide is COc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2c(C)cc(C)cc2C)SC)cc1.I.
What is the InChIKey of methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2,4,6-trimethylphenyl)carbamimidothioate;hydroiodide?
The InChIKey is KGBXQTYXPUCGEL-LXCLTORNSA-N. The full InChI is InChI=1S/C27H32N2O2S.HI/c1-19-15-20(2)26(21(3)16-19)28-27(32-6)29(17-22-7-11-24(30-4)12-8-22)18-23-9-13-25(31-5)14-10-23;/h7-16H,17-18H2,1-6H3;1H/b28-27-;.
What are the key properties of methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2,4,6-trimethylphenyl)carbamimidothioate;hydroiodide?
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2,4,6-trimethylphenyl)carbamimidothioate;hydroiodide has a molecular weight of 576.54 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2,4,6-trimethylphenyl)carbamimidothioate;hydroiodide is sourced from PubChem (CID 17256014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).