ethylidenethiourea

C3H6N2S — CID 3613496

IUPACethylidenethiourea
SMILESCC=NC(N)=S
InChIInChI=1S/C3H6N2S/c1-2-5-3(4)6/h2H,1H3,(H2,4,6)
InChIKeyNDIUNRFKKUBPRJ-UHFFFAOYSA-N
MW102.16 g/mol
LogP0.32
Rot. Bonds

About ethylidenethiourea

ethylidenethiourea (PubChem CID 3613496) has the molecular formula C3H6N2S and a molecular weight of 102.16 g/mol. Its IUPAC name is ethylidenethiourea.

Molecular Properties

Compound Nameethylidenethiourea
PubChem CID3613496
Molecular FormulaC3H6N2S
Molecular Weight102.16 g/mol
Exact Mass102.03
IUPAC Nameethylidenethiourea
SMILESCC=NC(N)=S
InChIInChI=1S/C3H6N2S/c1-2-5-3(4)6/h2H,1H3,(H2,4,6)
InChIKeyNDIUNRFKKUBPRJ-UHFFFAOYSA-N
XLogP0.32
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.16
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethylidenethiourea?
The IUPAC name of ethylidenethiourea (CID 3613496) is ethylidenethiourea.
What is the SMILES notation for ethylidenethiourea?
The canonical SMILES for ethylidenethiourea is CC=NC(N)=S.
What is the InChIKey of ethylidenethiourea?
The InChIKey is NDIUNRFKKUBPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2S/c1-2-5-3(4)6/h2H,1H3,(H2,4,6).
What are the key properties of ethylidenethiourea?
ethylidenethiourea has a molecular weight of 102.16 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethylidenethiourea is sourced from PubChem (CID 3613496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).