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

C15H28N2S — CID 71540931

IUPAC1-tert-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea
SMILESCC(C)=CCC/C(C)=C/CNC(=S)NC(C)(C)C
InChIInChI=1S/C15H28N2S/c1-12(2)8-7-9-13(3)10-11-16-14(18)17-15(4,5)6/h8,10H,7,9,11H2,1-6H3,(H2,16,17,18)/b13-10+
InChIKeyUYSPTPPNOASTNW-JLHYYAGUSA-N
MW268.47 g/mol
LogP3.94
Rot. Bonds5

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

1-tert-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea (PubChem CID 71540931) has the molecular formula C15H28N2S and a molecular weight of 268.47 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea
PubChem CID71540931
Molecular FormulaC15H28N2S
Molecular Weight268.47 g/mol
Exact Mass268.20
IUPAC Name1-tert-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea
SMILESCC(C)=CCC/C(C)=C/CNC(=S)NC(C)(C)C
InChIInChI=1S/C15H28N2S/c1-12(2)8-7-9-13(3)10-11-16-14(18)17-15(4,5)6/h8,10H,7,9,11H2,1-6H3,(H2,16,17,18)/b13-10+
InChIKeyUYSPTPPNOASTNW-JLHYYAGUSA-N
XLogP3.94
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 53.94
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

1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea
CID 102430047
1-t-Butyl-3-(cyclohex-3-en-1-yl)thiourea
CID 156612512
1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea
CID 21027112
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
1-tert-butyl-3-[(3Z)-3-ethenylhexa-3,5-dienyl]thiourea
CID 142317447
3-Octylundec-2-enylthiourea
CID 165175583
6-Methylhept-2-enylthiourea
CID 165175586
(4-Methyl-3-propan-2-ylpent-2-enyl)thiourea
CID 165175589
Hept-2-enylthiourea
CID 165175594

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea?
The IUPAC name of 1-tert-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea (CID 71540931) is 1-tert-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea is CC(C)=CCC/C(C)=C/CNC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea?
The InChIKey is UYSPTPPNOASTNW-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H28N2S/c1-12(2)8-7-9-13(3)10-11-16-14(18)17-15(4,5)6/h8,10H,7,9,11H2,1-6H3,(H2,16,17,18)/b13-10+.
What are the key properties of 1-tert-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea?
1-tert-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea has a molecular weight of 268.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea is sourced from PubChem (CID 71540931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).