1-(3,7-dimethylocta-2,6-dienyl)-3-methylthiourea

C12H22N2S — CID 123622745

IUPAC1-(3,7-dimethylocta-2,6-dienyl)-3-methylthiourea
SMILESCNC(=S)NCC=C(C)CCC=C(C)C
InChIInChI=1S/C12H22N2S/c1-10(2)6-5-7-11(3)8-9-14-12(15)13-4/h6,8H,5,7,9H2,1-4H3,(H2,13,14,15)
InChIKeyGJWWTVOHABOSEV-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.77
Rot. Bonds5

About 1-(3,7-dimethylocta-2,6-dienyl)-3-methylthiourea

1-(3,7-dimethylocta-2,6-dienyl)-3-methylthiourea (PubChem CID 123622745) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 1-(3,7-dimethylocta-2,6-dienyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(3,7-dimethylocta-2,6-dienyl)-3-methylthiourea
PubChem CID123622745
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name1-(3,7-dimethylocta-2,6-dienyl)-3-methylthiourea
SMILESCNC(=S)NCC=C(C)CCC=C(C)C
InChIInChI=1S/C12H22N2S/c1-10(2)6-5-7-11(3)8-9-14-12(15)13-4/h6,8H,5,7,9H2,1-4H3,(H2,13,14,15)
InChIKeyGJWWTVOHABOSEV-UHFFFAOYSA-N
XLogP2.77
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.77
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
N-methyl-N'-2-(1-cyclohexenyl)ethylthiourea
CID 3704223
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-(Cyclohexa-1,3-dien-1-ylmethyl)-3-ethylthiourea
CID 89386206
1-Methyl-3-(4-methylhepta-2,4-dienyl)thiourea
CID 123980171
1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-methylthiourea
CID 142873058
Hex-2-enylthiourea
CID 154101068
3-Octylundec-2-enylthiourea
CID 165175583
Tridec-2-enylthiourea
CID 165175584
6-Methylhept-2-enylthiourea
CID 165175586

Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethylocta-2,6-dienyl)-3-methylthiourea?
The IUPAC name of 1-(3,7-dimethylocta-2,6-dienyl)-3-methylthiourea (CID 123622745) is 1-(3,7-dimethylocta-2,6-dienyl)-3-methylthiourea.
What is the SMILES notation for 1-(3,7-dimethylocta-2,6-dienyl)-3-methylthiourea?
The canonical SMILES for 1-(3,7-dimethylocta-2,6-dienyl)-3-methylthiourea is CNC(=S)NCC=C(C)CCC=C(C)C.
What is the InChIKey of 1-(3,7-dimethylocta-2,6-dienyl)-3-methylthiourea?
The InChIKey is GJWWTVOHABOSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-10(2)6-5-7-11(3)8-9-14-12(15)13-4/h6,8H,5,7,9H2,1-4H3,(H2,13,14,15).
What are the key properties of 1-(3,7-dimethylocta-2,6-dienyl)-3-methylthiourea?
1-(3,7-dimethylocta-2,6-dienyl)-3-methylthiourea has a molecular weight of 226.39 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethylocta-2,6-dienyl)-3-methylthiourea is sourced from PubChem (CID 123622745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).