1-octyl-3-prop-2-enylthiourea

C12H24N2S — CID 17276875

IUPAC1-octyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCCCCCCC
InChIInChI=1S/C12H24N2S/c1-3-5-6-7-8-9-11-14-12(15)13-10-4-2/h4H,2-3,5-11H2,1H3,(H2,13,14,15)
InChIKeyBLFAYCHCWNVUMV-UHFFFAOYSA-N
MW228.40 g/mol
LogP3.00
Rot. Bonds9

About 1-octyl-3-prop-2-enylthiourea

1-octyl-3-prop-2-enylthiourea (PubChem CID 17276875) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 1-octyl-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-octyl-3-prop-2-enylthiourea
PubChem CID17276875
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name1-octyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCCCCCCC
InChIInChI=1S/C12H24N2S/c1-3-5-6-7-8-9-11-14-12(15)13-10-4-2/h4H,2-3,5-11H2,1H3,(H2,13,14,15)
InChIKeyBLFAYCHCWNVUMV-UHFFFAOYSA-N
XLogP3.00
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 53.00
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 1-octyl-3-prop-2-enylthiourea?
The IUPAC name of 1-octyl-3-prop-2-enylthiourea (CID 17276875) is 1-octyl-3-prop-2-enylthiourea.
What is the SMILES notation for 1-octyl-3-prop-2-enylthiourea?
The canonical SMILES for 1-octyl-3-prop-2-enylthiourea is C=CCNC(=S)NCCCCCCCC.
What is the InChIKey of 1-octyl-3-prop-2-enylthiourea?
The InChIKey is BLFAYCHCWNVUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-3-5-6-7-8-9-11-14-12(15)13-10-4-2/h4H,2-3,5-11H2,1H3,(H2,13,14,15).
What are the key properties of 1-octyl-3-prop-2-enylthiourea?
1-octyl-3-prop-2-enylthiourea has a molecular weight of 228.40 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-3-prop-2-enylthiourea is sourced from PubChem (CID 17276875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).