octadec-9-enylthiourea

C19H38N2S — CID 54013797

IUPACoctadec-9-enylthiourea
SMILESCCCCCCCCC=CCCCCCCCCNC(N)=S
InChIInChI=1S/C19H38N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)22/h9-10H,2-8,11-18H2,1H3,(H3,20,21,22)
InChIKeyKUEQRJMMNUDSQY-UHFFFAOYSA-N
MW326.59 g/mol
LogP5.86
Rot. Bonds16

About octadec-9-enylthiourea

octadec-9-enylthiourea (PubChem CID 54013797) has the molecular formula C19H38N2S and a molecular weight of 326.59 g/mol. Its IUPAC name is octadec-9-enylthiourea.

Molecular Properties

Compound Nameoctadec-9-enylthiourea
PubChem CID54013797
Molecular FormulaC19H38N2S
Molecular Weight326.59 g/mol
Exact Mass326.28
IUPAC Nameoctadec-9-enylthiourea
SMILESCCCCCCCCC=CCCCCCCCCNC(N)=S
InChIInChI=1S/C19H38N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)22/h9-10H,2-8,11-18H2,1H3,(H3,20,21,22)
InChIKeyKUEQRJMMNUDSQY-UHFFFAOYSA-N
XLogP5.86
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.59
LogP ≤ 55.86
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'}

Analyze octadec-9-enylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of octadec-9-enylthiourea?
The IUPAC name of octadec-9-enylthiourea (CID 54013797) is octadec-9-enylthiourea.
What is the SMILES notation for octadec-9-enylthiourea?
The canonical SMILES for octadec-9-enylthiourea is CCCCCCCCC=CCCCCCCCCNC(N)=S.
What is the InChIKey of octadec-9-enylthiourea?
The InChIKey is KUEQRJMMNUDSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)22/h9-10H,2-8,11-18H2,1H3,(H3,20,21,22).
What are the key properties of octadec-9-enylthiourea?
octadec-9-enylthiourea has a molecular weight of 326.59 g/mol, XLogP of 5.86, 16 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-9-enylthiourea is sourced from PubChem (CID 54013797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).