methyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide

C26H31IN2O2S — CID 17255994

IUPACmethyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2cccc(C)c2C)SC)cc1.I
InChIInChI=1S/C26H30N2O2S.HI/c1-19-7-6-8-25(20(19)2)27-26(31-5)28(17-21-9-13-23(29-3)14-10-21)18-22-11-15-24(30-4)16-12-22;/h6-16H,17-18H2,1-5H3;1H/b27-26-;
InChIKeyKQXVAMSTXSVSSF-JTHROIFXSA-N
MW562.52 g/mol
LogP6.99
Rot. Bonds7

About methyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide

methyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide (PubChem CID 17255994) has the molecular formula C26H31IN2O2S and a molecular weight of 562.52 g/mol. Its IUPAC name is methyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
PubChem CID17255994
Molecular FormulaC26H31IN2O2S
Molecular Weight562.52 g/mol
Exact Mass562.12
IUPAC Namemethyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2cccc(C)c2C)SC)cc1.I
InChIInChI=1S/C26H30N2O2S.HI/c1-19-7-6-8-25(20(19)2)27-26(31-5)28(17-21-9-13-23(29-3)14-10-21)18-22-11-15-24(30-4)16-12-22;/h6-16H,17-18H2,1-5H3;1H/b27-26-;
InChIKeyKQXVAMSTXSVSSF-JTHROIFXSA-N
XLogP6.99
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.52
LogP ≤ 56.99
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-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate
CID 17256025
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2,4,6-trimethylphenyl)carbamimidothioate;hydroiodide
CID 17256014
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
CID 17256049
methyl N'-(4-anilinophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256076
methyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256118
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
3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 17369584
benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate
CID 17256361
ethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256190
benzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
CID 17256304

Frequently Asked Questions

What is the IUPAC name of methyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide?
The IUPAC name of methyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide (CID 17255994) is methyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide?
The canonical SMILES for methyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide is COc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2cccc(C)c2C)SC)cc1.I.
What is the InChIKey of methyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide?
The InChIKey is KQXVAMSTXSVSSF-JTHROIFXSA-N. The full InChI is InChI=1S/C26H30N2O2S.HI/c1-19-7-6-8-25(20(19)2)27-26(31-5)28(17-21-9-13-23(29-3)14-10-21)18-22-11-15-24(30-4)16-12-22;/h6-16H,17-18H2,1-5H3;1H/b27-26-;.
What are the key properties of methyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide?
methyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide has a molecular weight of 562.52 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide is sourced from PubChem (CID 17255994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).