oxalonitrile;thiourea

C3H4N4S — CID 160888969

IUPACoxalonitrile;thiourea
SMILESN#CC#N.NC(N)=S
InChIInChI=1S/C2N2.CH4N2S/c3-1-2-4;2-1(3)4/h;(H4,2,3,4)
InChIKeySNZVYRIRHWDEMF-UHFFFAOYSA-N
MW128.16 g/mol
LogP-0.78
Rot. Bonds

About oxalonitrile;thiourea

oxalonitrile;thiourea (PubChem CID 160888969) has the molecular formula C3H4N4S and a molecular weight of 128.16 g/mol. Its IUPAC name is oxalonitrile;thiourea.

Molecular Properties

Compound Nameoxalonitrile;thiourea
PubChem CID160888969
Molecular FormulaC3H4N4S
Molecular Weight128.16 g/mol
Exact Mass128.02
IUPAC Nameoxalonitrile;thiourea
SMILESN#CC#N.NC(N)=S
InChIInChI=1S/C2N2.CH4N2S/c3-1-2-4;2-1(3)4/h;(H4,2,3,4)
InChIKeySNZVYRIRHWDEMF-UHFFFAOYSA-N
XLogP-0.78
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.16
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalonitrile;thiourea?
The IUPAC name of oxalonitrile;thiourea (CID 160888969) is oxalonitrile;thiourea.
What is the SMILES notation for oxalonitrile;thiourea?
The canonical SMILES for oxalonitrile;thiourea is N#CC#N.NC(N)=S.
What is the InChIKey of oxalonitrile;thiourea?
The InChIKey is SNZVYRIRHWDEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2N2.CH4N2S/c3-1-2-4;2-1(3)4/h;(H4,2,3,4).
What are the key properties of oxalonitrile;thiourea?
oxalonitrile;thiourea has a molecular weight of 128.16 g/mol, XLogP of -0.78, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxalonitrile;thiourea is sourced from PubChem (CID 160888969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).