methyl N'-(4-anilinophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide

C30H32IN3O2S — CID 17256076

IUPACmethyl N'-(4-anilinophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccc(Nc3ccccc3)cc2)SC)cc1.I
InChIInChI=1S/C30H31N3O2S.HI/c1-34-28-17-9-23(10-18-28)21-33(22-24-11-19-29(35-2)20-12-24)30(36-3)32-27-15-13-26(14-16-27)31-25-7-5-4-6-8-25;/h4-20,31H,21-22H2,1-3H3;1H/b32-30-;
InChIKeyBYDPARZENMTGRV-GWLNUVCFSA-N
MW625.58 g/mol
LogP8.12
Rot. Bonds9

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

methyl N'-(4-anilinophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide (PubChem CID 17256076) has the molecular formula C30H32IN3O2S and a molecular weight of 625.58 g/mol. Its IUPAC name is methyl N'-(4-anilinophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N'-(4-anilinophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
PubChem CID17256076
Molecular FormulaC30H32IN3O2S
Molecular Weight625.58 g/mol
Exact Mass625.13
IUPAC Namemethyl N'-(4-anilinophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccc(Nc3ccccc3)cc2)SC)cc1.I
InChIInChI=1S/C30H31N3O2S.HI/c1-34-28-17-9-23(10-18-28)21-33(22-24-11-19-29(35-2)20-12-24)30(36-3)32-27-15-13-26(14-16-27)31-25-7-5-4-6-8-25;/h4-20,31H,21-22H2,1-3H3;1H/b32-30-;
InChIKeyBYDPARZENMTGRV-GWLNUVCFSA-N
XLogP8.12
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.58
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-[4-(trifluoromethyl)phenyl]carbamimidothioate
CID 17256085
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
benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(4-phenyldiazenylphenyl)carbamimidothioate
CID 17256377
methyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17255994
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'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256118
CID 12548943
CID 12548943
ethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256190
4-benzyl-N-(4-methoxyphenyl)aniline
CID 175329182
4-methoxy-N'-(4-methoxyphenyl)-N-phenylbenzenecarboximidamide;hydrochloride
CID 72949778

Frequently Asked Questions

What is the IUPAC name of methyl N'-(4-anilinophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide?
The IUPAC name of methyl N'-(4-anilinophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide (CID 17256076) is methyl N'-(4-anilinophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N'-(4-anilinophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide?
The canonical SMILES for methyl N'-(4-anilinophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide is COc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccc(Nc3ccccc3)cc2)SC)cc1.I.
What is the InChIKey of methyl N'-(4-anilinophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide?
The InChIKey is BYDPARZENMTGRV-GWLNUVCFSA-N. The full InChI is InChI=1S/C30H31N3O2S.HI/c1-34-28-17-9-23(10-18-28)21-33(22-24-11-19-29(35-2)20-12-24)30(36-3)32-27-15-13-26(14-16-27)31-25-7-5-4-6-8-25;/h4-20,31H,21-22H2,1-3H3;1H/b32-30-;.
What are the key properties of methyl N'-(4-anilinophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide?
methyl N'-(4-anilinophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide has a molecular weight of 625.58 g/mol, XLogP of 8.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(4-anilinophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide is sourced from PubChem (CID 17256076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).