methyl N-(diaminomethylidene)-N'-phenylcarbamimidothioate;hydroiodide

C9H13IN4S — CID 117067087

IUPACmethyl N-(diaminomethylidene)-N'-phenylcarbamimidothioate;hydroiodide
SMILESCS/C(N=C(N)N)=N\c1ccccc1.I
InChIInChI=1S/C9H12N4S.HI/c1-14-9(13-8(10)11)12-7-5-3-2-4-6-7;/h2-6H,1H3,(H4,10,11,12,13);1H
InChIKeySNRNJZCZPMNGSF-UHFFFAOYSA-N
MW336.20 g/mol
LogP1.93
Rot. Bonds1

About methyl N-(diaminomethylidene)-N'-phenylcarbamimidothioate;hydroiodide

methyl N-(diaminomethylidene)-N'-phenylcarbamimidothioate;hydroiodide (PubChem CID 117067087) has the molecular formula C9H13IN4S and a molecular weight of 336.20 g/mol. Its IUPAC name is methyl N-(diaminomethylidene)-N'-phenylcarbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N-(diaminomethylidene)-N'-phenylcarbamimidothioate;hydroiodide
PubChem CID117067087
Molecular FormulaC9H13IN4S
Molecular Weight336.20 g/mol
Exact Mass335.99
IUPAC Namemethyl N-(diaminomethylidene)-N'-phenylcarbamimidothioate;hydroiodide
SMILESCS/C(N=C(N)N)=N\c1ccccc1.I
InChIInChI=1S/C9H12N4S.HI/c1-14-9(13-8(10)11)12-7-5-3-2-4-6-7;/h2-6H,1H3,(H4,10,11,12,13);1H
InChIKeySNRNJZCZPMNGSF-UHFFFAOYSA-N
XLogP1.93
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of methyl N-(diaminomethylidene)-N'-phenylcarbamimidothioate;hydroiodide?
The IUPAC name of methyl N-(diaminomethylidene)-N'-phenylcarbamimidothioate;hydroiodide (CID 117067087) is methyl N-(diaminomethylidene)-N'-phenylcarbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N-(diaminomethylidene)-N'-phenylcarbamimidothioate;hydroiodide?
The canonical SMILES for methyl N-(diaminomethylidene)-N'-phenylcarbamimidothioate;hydroiodide is CS/C(N=C(N)N)=N\c1ccccc1.I.
What is the InChIKey of methyl N-(diaminomethylidene)-N'-phenylcarbamimidothioate;hydroiodide?
The InChIKey is SNRNJZCZPMNGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S.HI/c1-14-9(13-8(10)11)12-7-5-3-2-4-6-7;/h2-6H,1H3,(H4,10,11,12,13);1H.
What are the key properties of methyl N-(diaminomethylidene)-N'-phenylcarbamimidothioate;hydroiodide?
methyl N-(diaminomethylidene)-N'-phenylcarbamimidothioate;hydroiodide has a molecular weight of 336.20 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(diaminomethylidene)-N'-phenylcarbamimidothioate;hydroiodide is sourced from PubChem (CID 117067087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).