formic acid;methyl carbamimidothioate

C3H8N2O2S — CID 174666665

IUPACformic acid;methyl carbamimidothioate
SMILESO=CO.[H]/N=C(/N)SC
InChIInChI=1S/C2H6N2S.CH2O2/c1-5-2(3)4;2-1-3/h1H3,(H3,3,4);1H,(H,2,3)
InChIKeyGHZUPHPLRFALKS-UHFFFAOYSA-N
MW136.18 g/mol
LogP-0.06
Rot. Bonds

About formic acid;methyl carbamimidothioate

formic acid;methyl carbamimidothioate (PubChem CID 174666665) has the molecular formula C3H8N2O2S and a molecular weight of 136.18 g/mol. Its IUPAC name is formic acid;methyl carbamimidothioate.

Molecular Properties

Compound Nameformic acid;methyl carbamimidothioate
PubChem CID174666665
Molecular FormulaC3H8N2O2S
Molecular Weight136.18 g/mol
Exact Mass136.03
IUPAC Nameformic acid;methyl carbamimidothioate
SMILESO=CO.[H]/N=C(/N)SC
InChIInChI=1S/C2H6N2S.CH2O2/c1-5-2(3)4;2-1-3/h1H3,(H3,3,4);1H,(H,2,3)
InChIKeyGHZUPHPLRFALKS-UHFFFAOYSA-N
XLogP-0.06
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.18
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze formic acid;methyl carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methanol;methyl carbamimidothioate
CID 174859349
methyl carbamimidothioate sulfate
CID 21115369
methyl carbamimidothioate;methyl dihydrogen phosphate
CID 71427265
[(E)-3-oxobut-1-enyl] carbamimidothioate
CID 12948459
methyl 3-amino-3-methylsulfanylprop-2-enimidothioate
CID 71329952
acetamide;formic acid
CID 19762194
chloro carbamimidothioate
CID 18343918
(4-carbamimidoylsulfanyl-1-ethyl-2,5-dioxopyrrol-3-yl) carbamimidothioate
CID 134094475
formic acid;octadecanimidamide
CID 160757976
1-hydroxyethyl carbamimidothioate
CID 19790650
(E)-3-carbamimidoylsulfanylprop-2-enoic acid;hydrobromide
CID 167713305
2-ethylsulfonylethenyl carbamimidothioate
CID 2827191

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl carbamimidothioate?
The IUPAC name of formic acid;methyl carbamimidothioate (CID 174666665) is formic acid;methyl carbamimidothioate.
What is the SMILES notation for formic acid;methyl carbamimidothioate?
The canonical SMILES for formic acid;methyl carbamimidothioate is O=CO.[H]/N=C(/N)SC.
What is the InChIKey of formic acid;methyl carbamimidothioate?
The InChIKey is GHZUPHPLRFALKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6N2S.CH2O2/c1-5-2(3)4;2-1-3/h1H3,(H3,3,4);1H,(H,2,3).
What are the key properties of formic acid;methyl carbamimidothioate?
formic acid;methyl carbamimidothioate has a molecular weight of 136.18 g/mol, XLogP of -0.06, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl carbamimidothioate is sourced from PubChem (CID 174666665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).