propylidenethiourea

C4H8N2S — CID 57195256

IUPACpropylidenethiourea
SMILESCCC=NC(N)=S
InChIInChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h3H,2H2,1H3,(H2,5,7)
InChIKeyBYMKDLSXVPJFDC-UHFFFAOYSA-N
MW116.19 g/mol
LogP0.71
Rot. Bonds1

About propylidenethiourea

propylidenethiourea (PubChem CID 57195256) has the molecular formula C4H8N2S and a molecular weight of 116.19 g/mol. Its IUPAC name is propylidenethiourea.

Molecular Properties

Compound Namepropylidenethiourea
PubChem CID57195256
Molecular FormulaC4H8N2S
Molecular Weight116.19 g/mol
Exact Mass116.04
IUPAC Namepropylidenethiourea
SMILESCCC=NC(N)=S
InChIInChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h3H,2H2,1H3,(H2,5,7)
InChIKeyBYMKDLSXVPJFDC-UHFFFAOYSA-N
XLogP0.71
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.19
LogP ≤ 50.71
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 propylidenethiourea?
The IUPAC name of propylidenethiourea (CID 57195256) is propylidenethiourea.
What is the SMILES notation for propylidenethiourea?
The canonical SMILES for propylidenethiourea is CCC=NC(N)=S.
What is the InChIKey of propylidenethiourea?
The InChIKey is BYMKDLSXVPJFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h3H,2H2,1H3,(H2,5,7).
What are the key properties of propylidenethiourea?
propylidenethiourea has a molecular weight of 116.19 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for propylidenethiourea is sourced from PubChem (CID 57195256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).