methyl N'-(4-methoxyphenyl)carbamimidothioate

C9H12N2OS — CID 591153

IUPACmethyl N'-(4-methoxyphenyl)carbamimidothioate
SMILESCOc1ccc(/N=C(/N)SC)cc1
InChIInChI=1S/C9H12N2OS/c1-12-8-5-3-7(4-6-8)11-9(10)13-2/h3-6H,1-2H3,(H2,10,11)
InChIKeyADIKPWZTHAAWLL-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.00
Rot. Bonds2

About methyl N'-(4-methoxyphenyl)carbamimidothioate

methyl N'-(4-methoxyphenyl)carbamimidothioate (PubChem CID 591153) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is methyl N'-(4-methoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(4-methoxyphenyl)carbamimidothioate
PubChem CID591153
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Namemethyl N'-(4-methoxyphenyl)carbamimidothioate
SMILESCOc1ccc(/N=C(/N)SC)cc1
InChIInChI=1S/C9H12N2OS/c1-12-8-5-3-7(4-6-8)11-9(10)13-2/h3-6H,1-2H3,(H2,10,11)
InChIKeyADIKPWZTHAAWLL-UHFFFAOYSA-N
XLogP2.00
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.00
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-(4-methoxyphenyl)carbamimidothioate?
The IUPAC name of methyl N'-(4-methoxyphenyl)carbamimidothioate (CID 591153) is methyl N'-(4-methoxyphenyl)carbamimidothioate.
What is the SMILES notation for methyl N'-(4-methoxyphenyl)carbamimidothioate?
The canonical SMILES for methyl N'-(4-methoxyphenyl)carbamimidothioate is COc1ccc(/N=C(/N)SC)cc1.
What is the InChIKey of methyl N'-(4-methoxyphenyl)carbamimidothioate?
The InChIKey is ADIKPWZTHAAWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-12-8-5-3-7(4-6-8)11-9(10)13-2/h3-6H,1-2H3,(H2,10,11).
What are the key properties of methyl N'-(4-methoxyphenyl)carbamimidothioate?
methyl N'-(4-methoxyphenyl)carbamimidothioate has a molecular weight of 196.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(4-methoxyphenyl)carbamimidothioate is sourced from PubChem (CID 591153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).