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

C11H20N2S — CID 19653088

IUPAC3-butyl-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)NCCCC
InChIInChI=1S/C11H20N2S/c1-4-7-8-12-11(14)13(9-5-2)10-6-3/h5-6H,2-4,7-10H2,1H3,(H,12,14)
InChIKeyXDQAWYLZRDTCRZ-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.34
Rot. Bonds7

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

3-butyl-1,1-bis(prop-2-enyl)thiourea (PubChem CID 19653088) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 3-butyl-1,1-bis(prop-2-enyl)thiourea.

Molecular Properties

Compound Name3-butyl-1,1-bis(prop-2-enyl)thiourea
PubChem CID19653088
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name3-butyl-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)NCCCC
InChIInChI=1S/C11H20N2S/c1-4-7-8-12-11(14)13(9-5-2)10-6-3/h5-6H,2-4,7-10H2,1H3,(H,12,14)
InChIKeyXDQAWYLZRDTCRZ-UHFFFAOYSA-N
XLogP2.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
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 3-butyl-1,1-bis(prop-2-enyl)thiourea?
The IUPAC name of 3-butyl-1,1-bis(prop-2-enyl)thiourea (CID 19653088) is 3-butyl-1,1-bis(prop-2-enyl)thiourea.
What is the SMILES notation for 3-butyl-1,1-bis(prop-2-enyl)thiourea?
The canonical SMILES for 3-butyl-1,1-bis(prop-2-enyl)thiourea is C=CCN(CC=C)C(=S)NCCCC.
What is the InChIKey of 3-butyl-1,1-bis(prop-2-enyl)thiourea?
The InChIKey is XDQAWYLZRDTCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-4-7-8-12-11(14)13(9-5-2)10-6-3/h5-6H,2-4,7-10H2,1H3,(H,12,14).
What are the key properties of 3-butyl-1,1-bis(prop-2-enyl)thiourea?
3-butyl-1,1-bis(prop-2-enyl)thiourea has a molecular weight of 212.36 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1,1-bis(prop-2-enyl)thiourea is sourced from PubChem (CID 19653088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).