methyl N'-carbamothioylcarbamimidothioate;hydrochloride

C3H8ClN3S2 — CID 173454519

IUPACmethyl N'-carbamothioylcarbamimidothioate;hydrochloride
SMILESCSC(N)=NC(N)=S.Cl
InChIInChI=1S/C3H7N3S2.ClH/c1-8-3(5)6-2(4)7;/h1H3,(H4,4,5,6,7);1H
InChIKeyPYGXVCZHDJIKGM-UHFFFAOYSA-N
MW185.70 g/mol
LogP0.33
Rot. Bonds

About methyl N'-carbamothioylcarbamimidothioate;hydrochloride

methyl N'-carbamothioylcarbamimidothioate;hydrochloride (PubChem CID 173454519) has the molecular formula C3H8ClN3S2 and a molecular weight of 185.70 g/mol. Its IUPAC name is methyl N'-carbamothioylcarbamimidothioate;hydrochloride.

Molecular Properties

Compound Namemethyl N'-carbamothioylcarbamimidothioate;hydrochloride
PubChem CID173454519
Molecular FormulaC3H8ClN3S2
Molecular Weight185.70 g/mol
Exact Mass184.98
IUPAC Namemethyl N'-carbamothioylcarbamimidothioate;hydrochloride
SMILESCSC(N)=NC(N)=S.Cl
InChIInChI=1S/C3H7N3S2.ClH/c1-8-3(5)6-2(4)7;/h1H3,(H4,4,5,6,7);1H
InChIKeyPYGXVCZHDJIKGM-UHFFFAOYSA-N
XLogP0.33
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.70
LogP ≤ 50.33
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-carbamothioylcarbamimidothioate;hydrochloride?
The IUPAC name of methyl N'-carbamothioylcarbamimidothioate;hydrochloride (CID 173454519) is methyl N'-carbamothioylcarbamimidothioate;hydrochloride.
What is the SMILES notation for methyl N'-carbamothioylcarbamimidothioate;hydrochloride?
The canonical SMILES for methyl N'-carbamothioylcarbamimidothioate;hydrochloride is CSC(N)=NC(N)=S.Cl.
What is the InChIKey of methyl N'-carbamothioylcarbamimidothioate;hydrochloride?
The InChIKey is PYGXVCZHDJIKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N3S2.ClH/c1-8-3(5)6-2(4)7;/h1H3,(H4,4,5,6,7);1H.
What are the key properties of methyl N'-carbamothioylcarbamimidothioate;hydrochloride?
methyl N'-carbamothioylcarbamimidothioate;hydrochloride has a molecular weight of 185.70 g/mol, XLogP of 0.33, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-carbamothioylcarbamimidothioate;hydrochloride is sourced from PubChem (CID 173454519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).