[(E)-but-2-enyl]thiourea

C5H10N2S — CID 87238288

IUPAC[(E)-but-2-enyl]thiourea
SMILESC/C=C/CNC(N)=S
InChIInChI=1S/C5H10N2S/c1-2-3-4-7-5(6)8/h2-3H,4H2,1H3,(H3,6,7,8)/b3-2+
InChIKeyAKIXOSQSLYXZMZ-NSCUHMNNSA-N
MW130.22 g/mol
LogP0.40
Rot. Bonds2

About [(E)-but-2-enyl]thiourea

[(E)-but-2-enyl]thiourea (PubChem CID 87238288) has the molecular formula C5H10N2S and a molecular weight of 130.22 g/mol. Its IUPAC name is [(E)-but-2-enyl]thiourea.

Molecular Properties

Compound Name[(E)-but-2-enyl]thiourea
PubChem CID87238288
Molecular FormulaC5H10N2S
Molecular Weight130.22 g/mol
Exact Mass130.06
IUPAC Name[(E)-but-2-enyl]thiourea
SMILESC/C=C/CNC(N)=S
InChIInChI=1S/C5H10N2S/c1-2-3-4-7-5(6)8/h2-3H,4H2,1H3,(H3,6,7,8)/b3-2+
InChIKeyAKIXOSQSLYXZMZ-NSCUHMNNSA-N
XLogP0.40
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
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': '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 [(E)-but-2-enyl]thiourea?
The IUPAC name of [(E)-but-2-enyl]thiourea (CID 87238288) is [(E)-but-2-enyl]thiourea.
What is the SMILES notation for [(E)-but-2-enyl]thiourea?
The canonical SMILES for [(E)-but-2-enyl]thiourea is C/C=C/CNC(N)=S.
What is the InChIKey of [(E)-but-2-enyl]thiourea?
The InChIKey is AKIXOSQSLYXZMZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H10N2S/c1-2-3-4-7-5(6)8/h2-3H,4H2,1H3,(H3,6,7,8)/b3-2+.
What are the key properties of [(E)-but-2-enyl]thiourea?
[(E)-but-2-enyl]thiourea has a molecular weight of 130.22 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl]thiourea is sourced from PubChem (CID 87238288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).