1,3-bis(but-2-enyl)thiourea

C9H16N2S — CID 57229403

IUPAC1,3-bis(but-2-enyl)thiourea
SMILESCC=CCNC(=S)NCC=CC
InChIInChI=1S/C9H16N2S/c1-3-5-7-10-9(12)11-8-6-4-2/h3-6H,7-8H2,1-2H3,(H2,10,11,12)
InChIKeyXGXXKFHNYQCEOU-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.60
Rot. Bonds4

About 1,3-bis(but-2-enyl)thiourea

1,3-bis(but-2-enyl)thiourea (PubChem CID 57229403) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 1,3-bis(but-2-enyl)thiourea.

Molecular Properties

Compound Name1,3-bis(but-2-enyl)thiourea
PubChem CID57229403
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name1,3-bis(but-2-enyl)thiourea
SMILESCC=CCNC(=S)NCC=CC
InChIInChI=1S/C9H16N2S/c1-3-5-7-10-9(12)11-8-6-4-2/h3-6H,7-8H2,1-2H3,(H2,10,11,12)
InChIKeyXGXXKFHNYQCEOU-UHFFFAOYSA-N
XLogP1.60
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.60
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 1,3-bis(but-2-enyl)thiourea?
The IUPAC name of 1,3-bis(but-2-enyl)thiourea (CID 57229403) is 1,3-bis(but-2-enyl)thiourea.
What is the SMILES notation for 1,3-bis(but-2-enyl)thiourea?
The canonical SMILES for 1,3-bis(but-2-enyl)thiourea is CC=CCNC(=S)NCC=CC.
What is the InChIKey of 1,3-bis(but-2-enyl)thiourea?
The InChIKey is XGXXKFHNYQCEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-3-5-7-10-9(12)11-8-6-4-2/h3-6H,7-8H2,1-2H3,(H2,10,11,12).
What are the key properties of 1,3-bis(but-2-enyl)thiourea?
1,3-bis(but-2-enyl)thiourea has a molecular weight of 184.31 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(but-2-enyl)thiourea is sourced from PubChem (CID 57229403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).