but-3-enylthiourea

C5H10N2S — CID 23466603

IUPACbut-3-enylthiourea
SMILESC=CCCNC(N)=S
InChIInChI=1S/C5H10N2S/c1-2-3-4-7-5(6)8/h2H,1,3-4H2,(H3,6,7,8)
InChIKeyKCISBBLCEUVIOT-UHFFFAOYSA-N
MW130.22 g/mol
LogP0.40
Rot. Bonds3

About but-3-enylthiourea

but-3-enylthiourea (PubChem CID 23466603) has the molecular formula C5H10N2S and a molecular weight of 130.22 g/mol. Its IUPAC name is but-3-enylthiourea.

Molecular Properties

Compound Namebut-3-enylthiourea
PubChem CID23466603
Molecular FormulaC5H10N2S
Molecular Weight130.22 g/mol
Exact Mass130.06
IUPAC Namebut-3-enylthiourea
SMILESC=CCCNC(N)=S
InChIInChI=1S/C5H10N2S/c1-2-3-4-7-5(6)8/h2H,1,3-4H2,(H3,6,7,8)
InChIKeyKCISBBLCEUVIOT-UHFFFAOYSA-N
XLogP0.40
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.22
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enylthiourea?
The IUPAC name of but-3-enylthiourea (CID 23466603) is but-3-enylthiourea.
What is the SMILES notation for but-3-enylthiourea?
The canonical SMILES for but-3-enylthiourea is C=CCCNC(N)=S.
What is the InChIKey of but-3-enylthiourea?
The InChIKey is KCISBBLCEUVIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2S/c1-2-3-4-7-5(6)8/h2H,1,3-4H2,(H3,6,7,8).
What are the key properties of but-3-enylthiourea?
but-3-enylthiourea has a molecular weight of 130.22 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enylthiourea is sourced from PubChem (CID 23466603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).