methyl N-cyano-N'-(4-methoxyphenyl)carbamimidothioate

C10H11N3OS — CID 613502

IUPACmethyl N-cyano-N'-(4-methoxyphenyl)carbamimidothioate
SMILESCOc1ccc(/N=C(/NC#N)SC)cc1
InChIInChI=1S/C10H11N3OS/c1-14-9-5-3-8(4-6-9)13-10(15-2)12-7-11/h3-6H,1-2H3,(H,12,13)
InChIKeyWQFVSTRGXWJJLY-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.12
Rot. Bonds2

About methyl N-cyano-N'-(4-methoxyphenyl)carbamimidothioate

methyl N-cyano-N'-(4-methoxyphenyl)carbamimidothioate (PubChem CID 613502) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl N-cyano-N'-(4-methoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(4-methoxyphenyl)carbamimidothioate
PubChem CID613502
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Namemethyl N-cyano-N'-(4-methoxyphenyl)carbamimidothioate
SMILESCOc1ccc(/N=C(/NC#N)SC)cc1
InChIInChI=1S/C10H11N3OS/c1-14-9-5-3-8(4-6-9)13-10(15-2)12-7-11/h3-6H,1-2H3,(H,12,13)
InChIKeyWQFVSTRGXWJJLY-UHFFFAOYSA-N
XLogP2.12
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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-cyano-N'-(4-methoxyphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(4-methoxyphenyl)carbamimidothioate (CID 613502) is methyl N-cyano-N'-(4-methoxyphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(4-methoxyphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(4-methoxyphenyl)carbamimidothioate is COc1ccc(/N=C(/NC#N)SC)cc1.
What is the InChIKey of methyl N-cyano-N'-(4-methoxyphenyl)carbamimidothioate?
The InChIKey is WQFVSTRGXWJJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-14-9-5-3-8(4-6-9)13-10(15-2)12-7-11/h3-6H,1-2H3,(H,12,13).
What are the key properties of methyl N-cyano-N'-(4-methoxyphenyl)carbamimidothioate?
methyl N-cyano-N'-(4-methoxyphenyl)carbamimidothioate has a molecular weight of 221.28 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(4-methoxyphenyl)carbamimidothioate is sourced from PubChem (CID 613502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).