3-octylundec-2-enylthiourea

C20H40N2S — CID 165175583

IUPAC3-octylundec-2-enylthiourea
SMILESCCCCCCCCC(=CCNC(N)=S)CCCCCCCC
InChIInChI=1S/C20H40N2S/c1-3-5-7-9-11-13-15-19(17-18-22-20(21)23)16-14-12-10-8-6-4-2/h17H,3-16,18H2,1-2H3,(H3,21,22,23)
InChIKeyWDPYOXPHXWYPCU-UHFFFAOYSA-N
MW340.62 g/mol
LogP6.25
Rot. Bonds16

About 3-octylundec-2-enylthiourea

3-octylundec-2-enylthiourea (PubChem CID 165175583) has the molecular formula C20H40N2S and a molecular weight of 340.62 g/mol. Its IUPAC name is 3-octylundec-2-enylthiourea.

Molecular Properties

Compound Name3-octylundec-2-enylthiourea
PubChem CID165175583
Molecular FormulaC20H40N2S
Molecular Weight340.62 g/mol
Exact Mass340.29
IUPAC Name3-octylundec-2-enylthiourea
SMILESCCCCCCCCC(=CCNC(N)=S)CCCCCCCC
InChIInChI=1S/C20H40N2S/c1-3-5-7-9-11-13-15-19(17-18-22-20(21)23)16-14-12-10-8-6-4-2/h17H,3-16,18H2,1-2H3,(H3,21,22,23)
InChIKeyWDPYOXPHXWYPCU-UHFFFAOYSA-N
XLogP6.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.62
LogP ≤ 56.25
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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Related Compounds

1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea
CID 102430047
N-(2-Cyclohex-1-en-1-ylethyl)thiourea
CID 54415384
N-methyl-N'-2-(1-cyclohexenyl)ethylthiourea
CID 3704223
Octadec-9-enylthiourea
CID 54013797
3-Ethylpent-2-enylthiourea
CID 87751961
1-(Cyclohexen-1-yl)ethylthiourea
CID 88084428
[(Z)-octadec-9-enyl]thiourea
CID 88689246
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylthiourea
CID 88939449
1-(3,7-Dimethylocta-2,6-dienyl)-3-methylthiourea
CID 123622745
Tridec-2-enylthiourea
CID 165175584
Pentadec-2-enylthiourea
CID 165175587
Non-2-enylthiourea
CID 165175598

Frequently Asked Questions

What is the IUPAC name of 3-octylundec-2-enylthiourea?
The IUPAC name of 3-octylundec-2-enylthiourea (CID 165175583) is 3-octylundec-2-enylthiourea.
What is the SMILES notation for 3-octylundec-2-enylthiourea?
The canonical SMILES for 3-octylundec-2-enylthiourea is CCCCCCCCC(=CCNC(N)=S)CCCCCCCC.
What is the InChIKey of 3-octylundec-2-enylthiourea?
The InChIKey is WDPYOXPHXWYPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2S/c1-3-5-7-9-11-13-15-19(17-18-22-20(21)23)16-14-12-10-8-6-4-2/h17H,3-16,18H2,1-2H3,(H3,21,22,23).
What are the key properties of 3-octylundec-2-enylthiourea?
3-octylundec-2-enylthiourea has a molecular weight of 340.62 g/mol, XLogP of 6.25, 16 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octylundec-2-enylthiourea is sourced from PubChem (CID 165175583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).