O-(carbamothioyloxymethyl) carbamothioate

C3H6N2O2S2 — CID 88710252

IUPACO-(carbamothioyloxymethyl) carbamothioate
SMILESNC(=S)OCOC(N)=S
InChIInChI=1S/C3H6N2O2S2/c4-2(8)6-1-7-3(5)9/h1H2,(H2,4,8)(H2,5,9)
InChIKeyOMMZHDJEBOSAQS-UHFFFAOYSA-N
MW166.23 g/mol
LogP-0.54
Rot. Bonds2

About O-(carbamothioyloxymethyl) carbamothioate

O-(carbamothioyloxymethyl) carbamothioate (PubChem CID 88710252) has the molecular formula C3H6N2O2S2 and a molecular weight of 166.23 g/mol. Its IUPAC name is O-(carbamothioyloxymethyl) carbamothioate.

Molecular Properties

Compound NameO-(carbamothioyloxymethyl) carbamothioate
PubChem CID88710252
Molecular FormulaC3H6N2O2S2
Molecular Weight166.23 g/mol
Exact Mass165.99
IUPAC NameO-(carbamothioyloxymethyl) carbamothioate
SMILESNC(=S)OCOC(N)=S
InChIInChI=1S/C3H6N2O2S2/c4-2(8)6-1-7-3(5)9/h1H2,(H2,4,8)(H2,5,9)
InChIKeyOMMZHDJEBOSAQS-UHFFFAOYSA-N
XLogP-0.54
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.23
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-(2-sulfanylprop-2-enyl) carbamothioate
CID 88672476
O-(5-hydroxypentyl) carbamothioate
CID 88814092
O-(ethylaminomethyl) carbamothioate
CID 174615487
O-(2-methylsulfanylethyl) carbamothioate
CID 175193308
bismuthane;bis(O-methyl carbamothioate)
CID 172996022
iron;bis(O-methyl carbamothioate)
CID 87395326
azane;O-methyl carbamothioate
CID 162314519
lithium;bis(O-butyl carbamothioate);hydride
CID 175317253
O-(3,4,4-trifluorobut-3-enyl) carbamothioate
CID 87731803
magnesium;bis(O-butyl carbamothioate);hydride
CID 173071453
O-(4-methylpentyl) carbamothioate
CID 87854691
sodium;bis(O-dodecyl carbamothioate);hydride
CID 175497862

Frequently Asked Questions

What is the IUPAC name of O-(carbamothioyloxymethyl) carbamothioate?
The IUPAC name of O-(carbamothioyloxymethyl) carbamothioate (CID 88710252) is O-(carbamothioyloxymethyl) carbamothioate.
What is the SMILES notation for O-(carbamothioyloxymethyl) carbamothioate?
The canonical SMILES for O-(carbamothioyloxymethyl) carbamothioate is NC(=S)OCOC(N)=S.
What is the InChIKey of O-(carbamothioyloxymethyl) carbamothioate?
The InChIKey is OMMZHDJEBOSAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2O2S2/c4-2(8)6-1-7-3(5)9/h1H2,(H2,4,8)(H2,5,9).
What are the key properties of O-(carbamothioyloxymethyl) carbamothioate?
O-(carbamothioyloxymethyl) carbamothioate has a molecular weight of 166.23 g/mol, XLogP of -0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(carbamothioyloxymethyl) carbamothioate is sourced from PubChem (CID 88710252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).