methyl N'-carbamothioylcarbamimidothioate

C3H7N3S2 — CID 11744796

IUPACmethyl N'-carbamothioylcarbamimidothioate
SMILESCS/C(N)=N/C(N)=S
InChIInChI=1S/C3H7N3S2/c1-8-3(5)6-2(4)7/h1H3,(H4,4,5,6,7)
InChIKeyUXBJAMCSQXIMQB-UHFFFAOYSA-N
MW149.24 g/mol
LogP-0.09
Rot. Bonds

About methyl N'-carbamothioylcarbamimidothioate

methyl N'-carbamothioylcarbamimidothioate (PubChem CID 11744796) has the molecular formula C3H7N3S2 and a molecular weight of 149.24 g/mol. Its IUPAC name is methyl N'-carbamothioylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-carbamothioylcarbamimidothioate
PubChem CID11744796
Molecular FormulaC3H7N3S2
Molecular Weight149.24 g/mol
Exact Mass149.01
IUPAC Namemethyl N'-carbamothioylcarbamimidothioate
SMILESCS/C(N)=N/C(N)=S
InChIInChI=1S/C3H7N3S2/c1-8-3(5)6-2(4)7/h1H3,(H4,4,5,6,7)
InChIKeyUXBJAMCSQXIMQB-UHFFFAOYSA-N
XLogP-0.09
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 5-0.09
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?
The IUPAC name of methyl N'-carbamothioylcarbamimidothioate (CID 11744796) is methyl N'-carbamothioylcarbamimidothioate.
What is the SMILES notation for methyl N'-carbamothioylcarbamimidothioate?
The canonical SMILES for methyl N'-carbamothioylcarbamimidothioate is CS/C(N)=N/C(N)=S.
What is the InChIKey of methyl N'-carbamothioylcarbamimidothioate?
The InChIKey is UXBJAMCSQXIMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N3S2/c1-8-3(5)6-2(4)7/h1H3,(H4,4,5,6,7).
What are the key properties of methyl N'-carbamothioylcarbamimidothioate?
methyl N'-carbamothioylcarbamimidothioate has a molecular weight of 149.24 g/mol, XLogP of -0.09, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-carbamothioylcarbamimidothioate is sourced from PubChem (CID 11744796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).