1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea

C21H36N2S — CID 102430047

IUPAC1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea
SMILESCC(C)=CCC/C(C)=C/CNC(=S)NC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H36N2S/c1-17(2)9-7-11-19(5)13-15-22-21(24)23-16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)/b19-13+,20-14+
InChIKeyGCEXTBLRBGAHKF-IWGRKNQJSA-N
MW348.60 g/mol
LogP5.84
Rot. Bonds10

About 1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea

1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea (PubChem CID 102430047) has the molecular formula C21H36N2S and a molecular weight of 348.60 g/mol. Its IUPAC name is 1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea.

Molecular Properties

Compound Name1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea
PubChem CID102430047
Molecular FormulaC21H36N2S
Molecular Weight348.60 g/mol
Exact Mass348.26
IUPAC Name1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea
SMILESCC(C)=CCC/C(C)=C/CNC(=S)NC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H36N2S/c1-17(2)9-7-11-19(5)13-15-22-21(24)23-16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)/b19-13+,20-14+
InChIKeyGCEXTBLRBGAHKF-IWGRKNQJSA-N
XLogP5.84
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-Ethylpent-2-enylthiourea
CID 87751961
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylthiourea
CID 88939449
1-(3,7-Dimethylocta-2,6-dienyl)-3-methylthiourea
CID 123622745
1-Methyl-3-(4-methylhepta-2,4-dienyl)thiourea
CID 123980171
3-Octylundec-2-enylthiourea
CID 165175583
6-Methylhept-2-enylthiourea
CID 165175586
Pentadec-2-enylthiourea
CID 165175587
(4-Methyl-3-propan-2-ylpent-2-enyl)thiourea
CID 165175589
Hept-2-enylthiourea
CID 165175594
5-Methylhept-2-enylthiourea
CID 165175595
3-Hexylnon-2-enylthiourea
CID 165175599
3-Butylhept-2-enylthiourea
CID 165175606

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea?
The IUPAC name of 1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea (CID 102430047) is 1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea.
What is the SMILES notation for 1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea?
The canonical SMILES for 1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea is CC(C)=CCC/C(C)=C/CNC(=S)NC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea?
The InChIKey is GCEXTBLRBGAHKF-IWGRKNQJSA-N. The full InChI is InChI=1S/C21H36N2S/c1-17(2)9-7-11-19(5)13-15-22-21(24)23-16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)/b19-13+,20-14+.
What are the key properties of 1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea?
1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea has a molecular weight of 348.60 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea is sourced from PubChem (CID 102430047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).