3-ethyl-1,1-bis(prop-2-enyl)thiourea

C9H16N2S — CID 4110144

IUPAC3-ethyl-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)NCC
InChIInChI=1S/C9H16N2S/c1-4-7-11(8-5-2)9(12)10-6-3/h4-5H,1-2,6-8H2,3H3,(H,10,12)
InChIKeyFMXYKQUMDTZEMU-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.55
Rot. Bonds5

About 3-ethyl-1,1-bis(prop-2-enyl)thiourea

3-ethyl-1,1-bis(prop-2-enyl)thiourea (PubChem CID 4110144) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 3-ethyl-1,1-bis(prop-2-enyl)thiourea.

Molecular Properties

Compound Name3-ethyl-1,1-bis(prop-2-enyl)thiourea
PubChem CID4110144
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name3-ethyl-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)NCC
InChIInChI=1S/C9H16N2S/c1-4-7-11(8-5-2)9(12)10-6-3/h4-5H,1-2,6-8H2,3H3,(H,10,12)
InChIKeyFMXYKQUMDTZEMU-UHFFFAOYSA-N
XLogP1.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
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 3-ethyl-1,1-bis(prop-2-enyl)thiourea?
The IUPAC name of 3-ethyl-1,1-bis(prop-2-enyl)thiourea (CID 4110144) is 3-ethyl-1,1-bis(prop-2-enyl)thiourea.
What is the SMILES notation for 3-ethyl-1,1-bis(prop-2-enyl)thiourea?
The canonical SMILES for 3-ethyl-1,1-bis(prop-2-enyl)thiourea is C=CCN(CC=C)C(=S)NCC.
What is the InChIKey of 3-ethyl-1,1-bis(prop-2-enyl)thiourea?
The InChIKey is FMXYKQUMDTZEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-4-7-11(8-5-2)9(12)10-6-3/h4-5H,1-2,6-8H2,3H3,(H,10,12).
What are the key properties of 3-ethyl-1,1-bis(prop-2-enyl)thiourea?
3-ethyl-1,1-bis(prop-2-enyl)thiourea has a molecular weight of 184.31 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,1-bis(prop-2-enyl)thiourea is sourced from PubChem (CID 4110144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).