[(2Z)-3,7-dimethylocta-2,6-dienyl]thiourea;hydrochloride

C11H21ClN2S — CID 173375351

IUPAC[(2Z)-3,7-dimethylocta-2,6-dienyl]thiourea;hydrochloride
SMILESCC(C)=CCC/C(C)=C\CNC(N)=S.Cl
InChIInChI=1S/C11H20N2S.ClH/c1-9(2)5-4-6-10(3)7-8-13-11(12)14;/h5,7H,4,6,8H2,1-3H3,(H3,12,13,14);1H/b10-7-;
InChIKeyVSGAKEYYDWGBMH-VEZAGKLZSA-N
MW248.82 g/mol
LogP2.93
Rot. Bonds5

About [(2Z)-3,7-dimethylocta-2,6-dienyl]thiourea;hydrochloride

[(2Z)-3,7-dimethylocta-2,6-dienyl]thiourea;hydrochloride (PubChem CID 173375351) has the molecular formula C11H21ClN2S and a molecular weight of 248.82 g/mol. Its IUPAC name is [(2Z)-3,7-dimethylocta-2,6-dienyl]thiourea;hydrochloride.

Molecular Properties

Compound Name[(2Z)-3,7-dimethylocta-2,6-dienyl]thiourea;hydrochloride
PubChem CID173375351
Molecular FormulaC11H21ClN2S
Molecular Weight248.82 g/mol
Exact Mass248.11
IUPAC Name[(2Z)-3,7-dimethylocta-2,6-dienyl]thiourea;hydrochloride
SMILESCC(C)=CCC/C(C)=C\CNC(N)=S.Cl
InChIInChI=1S/C11H20N2S.ClH/c1-9(2)5-4-6-10(3)7-8-13-11(12)14;/h5,7H,4,6,8H2,1-3H3,(H3,12,13,14);1H/b10-7-;
InChIKeyVSGAKEYYDWGBMH-VEZAGKLZSA-N
XLogP2.93
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.82
LogP ≤ 52.93
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'}

Analyze [(2Z)-3,7-dimethylocta-2,6-dienyl]thiourea;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea
CID 102430047
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
Hex-2-enylthiourea
CID 154101068
3-Octylundec-2-enylthiourea
CID 165175583
Tridec-2-enylthiourea
CID 165175584
6-Methylhept-2-enylthiourea
CID 165175586
(4-Methyl-3-propan-2-ylpent-2-enyl)thiourea
CID 165175589
Hept-2-enylthiourea
CID 165175594
5-Methylhept-2-enylthiourea
CID 165175595

Frequently Asked Questions

What is the IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl]thiourea;hydrochloride?
The IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl]thiourea;hydrochloride (CID 173375351) is [(2Z)-3,7-dimethylocta-2,6-dienyl]thiourea;hydrochloride.
What is the SMILES notation for [(2Z)-3,7-dimethylocta-2,6-dienyl]thiourea;hydrochloride?
The canonical SMILES for [(2Z)-3,7-dimethylocta-2,6-dienyl]thiourea;hydrochloride is CC(C)=CCC/C(C)=C\CNC(N)=S.Cl.
What is the InChIKey of [(2Z)-3,7-dimethylocta-2,6-dienyl]thiourea;hydrochloride?
The InChIKey is VSGAKEYYDWGBMH-VEZAGKLZSA-N. The full InChI is InChI=1S/C11H20N2S.ClH/c1-9(2)5-4-6-10(3)7-8-13-11(12)14;/h5,7H,4,6,8H2,1-3H3,(H3,12,13,14);1H/b10-7-;.
What are the key properties of [(2Z)-3,7-dimethylocta-2,6-dienyl]thiourea;hydrochloride?
[(2Z)-3,7-dimethylocta-2,6-dienyl]thiourea;hydrochloride has a molecular weight of 248.82 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3,7-dimethylocta-2,6-dienyl]thiourea;hydrochloride is sourced from PubChem (CID 173375351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).