O-methyl N-iminocarbamothioate

C2H4N2OS — CID 141030958

IUPACO-methyl N-iminocarbamothioate
SMILES[H]/N=N/C(=S)OC
InChIInChI=1S/C2H4N2OS/c1-5-2(6)4-3/h3H,1H3/b4-3+
InChIKeyFWYJPSPFAIPOFY-ONEGZZNKSA-N
MW104.13 g/mol
LogP0.95
Rot. Bonds

About O-methyl N-iminocarbamothioate

O-methyl N-iminocarbamothioate (PubChem CID 141030958) has the molecular formula C2H4N2OS and a molecular weight of 104.13 g/mol. Its IUPAC name is O-methyl N-iminocarbamothioate.

Molecular Properties

Compound NameO-methyl N-iminocarbamothioate
PubChem CID141030958
Molecular FormulaC2H4N2OS
Molecular Weight104.13 g/mol
Exact Mass104.00
IUPAC NameO-methyl N-iminocarbamothioate
SMILES[H]/N=N/C(=S)OC
InChIInChI=1S/C2H4N2OS/c1-5-2(6)4-3/h3H,1H3/b4-3+
InChIKeyFWYJPSPFAIPOFY-ONEGZZNKSA-N
XLogP0.95
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.13
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-diiminothiourea
CID 23135884
[(E)-1-methoxyprop-1-enyl]diazene
CID 163432411
[(3E)-3-methoxyhexa-1,3-dien-2-yl]diazene
CID 166783383
hydrazinyl N-iminocarbamate
CID 174428124
methyl N'-diazenylcarbamimidate
CID 135626895
1-imino-3-(2-methylphenyl)thiourea
CID 175716953
methyl 3-diazenylbutanoate
CID 123944825
N'-diazenyl-N-iminoethanimidamide
CID 172971684
1-N',3-N'-diamino-1-N,3-N-diiminopropanediimidamide
CID 152539048
azane;O-methyl carbamothioate
CID 162314519
copper bis(methoxymethanedithioate)
CID 88839532
iron;bis(O-methyl carbamothioate)
CID 87395326

Frequently Asked Questions

What is the IUPAC name of O-methyl N-iminocarbamothioate?
The IUPAC name of O-methyl N-iminocarbamothioate (CID 141030958) is O-methyl N-iminocarbamothioate.
What is the SMILES notation for O-methyl N-iminocarbamothioate?
The canonical SMILES for O-methyl N-iminocarbamothioate is [H]/N=N/C(=S)OC.
What is the InChIKey of O-methyl N-iminocarbamothioate?
The InChIKey is FWYJPSPFAIPOFY-ONEGZZNKSA-N. The full InChI is InChI=1S/C2H4N2OS/c1-5-2(6)4-3/h3H,1H3/b4-3+.
What are the key properties of O-methyl N-iminocarbamothioate?
O-methyl N-iminocarbamothioate has a molecular weight of 104.13 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-iminocarbamothioate is sourced from PubChem (CID 141030958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).