ethenone;thiourea

C3H6N2OS — CID 88518742

IUPACethenone;thiourea
SMILESC=C=O.NC(N)=S
InChIInChI=1S/C2H2O.CH4N2S/c1-2-3;2-1(3)4/h1H2;(H4,2,3,4)
InChIKeyKGAVHFQNLGMXDC-UHFFFAOYSA-N
MW118.16 g/mol
LogP-0.81
Rot. Bonds

About ethenone;thiourea

ethenone;thiourea (PubChem CID 88518742) has the molecular formula C3H6N2OS and a molecular weight of 118.16 g/mol. Its IUPAC name is ethenone;thiourea.

Molecular Properties

Compound Nameethenone;thiourea
PubChem CID88518742
Molecular FormulaC3H6N2OS
Molecular Weight118.16 g/mol
Exact Mass118.02
IUPAC Nameethenone;thiourea
SMILESC=C=O.NC(N)=S
InChIInChI=1S/C2H2O.CH4N2S/c1-2-3;2-1(3)4/h1H2;(H4,2,3,4)
InChIKeyKGAVHFQNLGMXDC-UHFFFAOYSA-N
XLogP-0.81
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.16
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethenone;thiourea?
The IUPAC name of ethenone;thiourea (CID 88518742) is ethenone;thiourea.
What is the SMILES notation for ethenone;thiourea?
The canonical SMILES for ethenone;thiourea is C=C=O.NC(N)=S.
What is the InChIKey of ethenone;thiourea?
The InChIKey is KGAVHFQNLGMXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2O.CH4N2S/c1-2-3;2-1(3)4/h1H2;(H4,2,3,4).
What are the key properties of ethenone;thiourea?
ethenone;thiourea has a molecular weight of 118.16 g/mol, XLogP of -0.81, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenone;thiourea is sourced from PubChem (CID 88518742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).