methyl N'-[[3-(3-methoxyphenyl)phenyl]methyl]carbamimidothioate

C16H18N2OS — CID 58056030

IUPACmethyl N'-[[3-(3-methoxyphenyl)phenyl]methyl]carbamimidothioate
SMILESCOc1cccc(-c2cccc(C/N=C(/N)SC)c2)c1
InChIInChI=1S/C16H18N2OS/c1-19-15-8-4-7-14(10-15)13-6-3-5-12(9-13)11-18-16(17)20-2/h3-10H,11H2,1-2H3,(H2,17,18)
InChIKeyAPAHRJUCSLVVTD-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.54
Rot. Bonds4

About methyl N'-[[3-(3-methoxyphenyl)phenyl]methyl]carbamimidothioate

methyl N'-[[3-(3-methoxyphenyl)phenyl]methyl]carbamimidothioate (PubChem CID 58056030) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is methyl N'-[[3-(3-methoxyphenyl)phenyl]methyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[[3-(3-methoxyphenyl)phenyl]methyl]carbamimidothioate
PubChem CID58056030
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Namemethyl N'-[[3-(3-methoxyphenyl)phenyl]methyl]carbamimidothioate
SMILESCOc1cccc(-c2cccc(C/N=C(/N)SC)c2)c1
InChIInChI=1S/C16H18N2OS/c1-19-15-8-4-7-14(10-15)13-6-3-5-12(9-13)11-18-16(17)20-2/h3-10H,11H2,1-2H3,(H2,17,18)
InChIKeyAPAHRJUCSLVVTD-UHFFFAOYSA-N
XLogP3.54
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N'-[[3-(3-methoxyphenyl)phenyl]methyl]carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N'-[[3-(3-methoxyphenyl)phenyl]methyl]carbamimidothioate?
The IUPAC name of methyl N'-[[3-(3-methoxyphenyl)phenyl]methyl]carbamimidothioate (CID 58056030) is methyl N'-[[3-(3-methoxyphenyl)phenyl]methyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[[3-(3-methoxyphenyl)phenyl]methyl]carbamimidothioate?
The canonical SMILES for methyl N'-[[3-(3-methoxyphenyl)phenyl]methyl]carbamimidothioate is COc1cccc(-c2cccc(C/N=C(/N)SC)c2)c1.
What is the InChIKey of methyl N'-[[3-(3-methoxyphenyl)phenyl]methyl]carbamimidothioate?
The InChIKey is APAHRJUCSLVVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-19-15-8-4-7-14(10-15)13-6-3-5-12(9-13)11-18-16(17)20-2/h3-10H,11H2,1-2H3,(H2,17,18).
What are the key properties of methyl N'-[[3-(3-methoxyphenyl)phenyl]methyl]carbamimidothioate?
methyl N'-[[3-(3-methoxyphenyl)phenyl]methyl]carbamimidothioate has a molecular weight of 286.40 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[[3-(3-methoxyphenyl)phenyl]methyl]carbamimidothioate is sourced from PubChem (CID 58056030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).