3-hexylnon-2-enylthiourea

C16H32N2S — CID 165175599

IUPAC3-hexylnon-2-enylthiourea
SMILESCCCCCCC(=CCNC(N)=S)CCCCCC
InChIInChI=1S/C16H32N2S/c1-3-5-7-9-11-15(12-10-8-6-4-2)13-14-18-16(17)19/h13H,3-12,14H2,1-2H3,(H3,17,18,19)
InChIKeyWORNGTMAXLANPD-UHFFFAOYSA-N
MW284.51 g/mol
LogP4.69
Rot. Bonds12

About 3-hexylnon-2-enylthiourea

3-hexylnon-2-enylthiourea (PubChem CID 165175599) has the molecular formula C16H32N2S and a molecular weight of 284.51 g/mol. Its IUPAC name is 3-hexylnon-2-enylthiourea.

Molecular Properties

Compound Name3-hexylnon-2-enylthiourea
PubChem CID165175599
Molecular FormulaC16H32N2S
Molecular Weight284.51 g/mol
Exact Mass284.23
IUPAC Name3-hexylnon-2-enylthiourea
SMILESCCCCCCC(=CCNC(N)=S)CCCCCC
InChIInChI=1S/C16H32N2S/c1-3-5-7-9-11-15(12-10-8-6-4-2)13-14-18-16(17)19/h13H,3-12,14H2,1-2H3,(H3,17,18,19)
InChIKeyWORNGTMAXLANPD-UHFFFAOYSA-N
XLogP4.69
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.51
LogP ≤ 54.69
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
3-Octylundec-2-enylthiourea
CID 165175583
Tridec-2-enylthiourea
CID 165175584
Pentadec-2-enylthiourea
CID 165175587

Frequently Asked Questions

What is the IUPAC name of 3-hexylnon-2-enylthiourea?
The IUPAC name of 3-hexylnon-2-enylthiourea (CID 165175599) is 3-hexylnon-2-enylthiourea.
What is the SMILES notation for 3-hexylnon-2-enylthiourea?
The canonical SMILES for 3-hexylnon-2-enylthiourea is CCCCCCC(=CCNC(N)=S)CCCCCC.
What is the InChIKey of 3-hexylnon-2-enylthiourea?
The InChIKey is WORNGTMAXLANPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2S/c1-3-5-7-9-11-15(12-10-8-6-4-2)13-14-18-16(17)19/h13H,3-12,14H2,1-2H3,(H3,17,18,19).
What are the key properties of 3-hexylnon-2-enylthiourea?
3-hexylnon-2-enylthiourea has a molecular weight of 284.51 g/mol, XLogP of 4.69, 12 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylnon-2-enylthiourea is sourced from PubChem (CID 165175599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).