3,7-dimethylocta-2,6-dienal;thiourea

C11H20N2OS — CID 175295951

IUPAC3,7-dimethylocta-2,6-dienal;thiourea
SMILESCC(C)=CCCC(C)=CC=O.NC(N)=S
InChIInChI=1S/C10H16O.CH4N2S/c1-9(2)5-4-6-10(3)7-8-11;2-1(3)4/h5,7-8H,4,6H2,1-3H3;(H4,2,3,4)
InChIKeyDDUFXSGHSYMVMM-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.07
Rot. Bonds4

About 3,7-dimethylocta-2,6-dienal;thiourea

3,7-dimethylocta-2,6-dienal;thiourea (PubChem CID 175295951) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienal;thiourea.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienal;thiourea
PubChem CID175295951
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name3,7-dimethylocta-2,6-dienal;thiourea
SMILESCC(C)=CCCC(C)=CC=O.NC(N)=S
InChIInChI=1S/C10H16O.CH4N2S/c1-9(2)5-4-6-10(3)7-8-11;2-1(3)4/h5,7-8H,4,6H2,1-3H3;(H4,2,3,4)
InChIKeyDDUFXSGHSYMVMM-UHFFFAOYSA-N
XLogP2.07
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,7-dimethylocta-2,6-dienal
CID 8843
CID 175955047
CID 175955047
(2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal
CID 87385613
butan-1-ol;3,7-dimethylocta-2,6-dienal
CID 175220199
3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid
CID 175832885
3,7,11-trimethyldodeca-2,4,6,10-tetraenal
CID 549769
5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenamide
CID 173416553
2-[(Z)-[(2Z)-3,7-dimethylocta-2,6-dienylidene]amino]guanidine
CID 92524255
1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol
CID 88617273
2-ethyl-5,9-dimethyldeca-2,4,8-trienal
CID 3020531
(4Z)-2-ethyl-5,9-dimethyldeca-2,4,8-trienal
CID 165348110
(3E)-1,1-difluoro-4,8-dimethylnona-1,3,7-triene
CID 11148129

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienal;thiourea?
The IUPAC name of 3,7-dimethylocta-2,6-dienal;thiourea (CID 175295951) is 3,7-dimethylocta-2,6-dienal;thiourea.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienal;thiourea?
The canonical SMILES for 3,7-dimethylocta-2,6-dienal;thiourea is CC(C)=CCCC(C)=CC=O.NC(N)=S.
What is the InChIKey of 3,7-dimethylocta-2,6-dienal;thiourea?
The InChIKey is DDUFXSGHSYMVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O.CH4N2S/c1-9(2)5-4-6-10(3)7-8-11;2-1(3)4/h5,7-8H,4,6H2,1-3H3;(H4,2,3,4).
What are the key properties of 3,7-dimethylocta-2,6-dienal;thiourea?
3,7-dimethylocta-2,6-dienal;thiourea has a molecular weight of 228.36 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,6-dienal;thiourea is sourced from PubChem (CID 175295951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).