1-octadecyl-3-prop-2-enylthiourea

C22H44N2S — CID 5075659

IUPAC1-octadecyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H44N2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22(25)23-20-4-2/h4H,2-3,5-21H2,1H3,(H2,23,24,25)
InChIKeyLEJAJYAFJCVHOB-UHFFFAOYSA-N
MW368.68 g/mol
LogP6.90
Rot. Bonds19

About 1-octadecyl-3-prop-2-enylthiourea

1-octadecyl-3-prop-2-enylthiourea (PubChem CID 5075659) has the molecular formula C22H44N2S and a molecular weight of 368.68 g/mol. Its IUPAC name is 1-octadecyl-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-octadecyl-3-prop-2-enylthiourea
PubChem CID5075659
Molecular FormulaC22H44N2S
Molecular Weight368.68 g/mol
Exact Mass368.32
IUPAC Name1-octadecyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H44N2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22(25)23-20-4-2/h4H,2-3,5-21H2,1H3,(H2,23,24,25)
InChIKeyLEJAJYAFJCVHOB-UHFFFAOYSA-N
XLogP6.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.68
LogP ≤ 56.90
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-octadecyl-3-prop-2-enylthiourea?
The IUPAC name of 1-octadecyl-3-prop-2-enylthiourea (CID 5075659) is 1-octadecyl-3-prop-2-enylthiourea.
What is the SMILES notation for 1-octadecyl-3-prop-2-enylthiourea?
The canonical SMILES for 1-octadecyl-3-prop-2-enylthiourea is C=CCNC(=S)NCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-octadecyl-3-prop-2-enylthiourea?
The InChIKey is LEJAJYAFJCVHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22(25)23-20-4-2/h4H,2-3,5-21H2,1H3,(H2,23,24,25).
What are the key properties of 1-octadecyl-3-prop-2-enylthiourea?
1-octadecyl-3-prop-2-enylthiourea has a molecular weight of 368.68 g/mol, XLogP of 6.90, 19 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-3-prop-2-enylthiourea is sourced from PubChem (CID 5075659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).