1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-methylthiourea

C10H16N2S — CID 142873058

IUPAC1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-methylthiourea
SMILESC=C/C=C(\C=C)CCNC(=S)NC
InChIInChI=1S/C10H16N2S/c1-4-6-9(5-2)7-8-12-10(13)11-3/h4-6H,1-2,7-8H2,3H3,(H2,11,12,13)/b9-6+
InChIKeyAQPFCRDKSPRCTC-RMKNXTFCSA-N
MW196.32 g/mol
LogP1.77
Rot. Bonds5

About 1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-methylthiourea

1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-methylthiourea (PubChem CID 142873058) has the molecular formula C10H16N2S and a molecular weight of 196.32 g/mol. Its IUPAC name is 1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-methylthiourea
PubChem CID142873058
Molecular FormulaC10H16N2S
Molecular Weight196.32 g/mol
Exact Mass196.10
IUPAC Name1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-methylthiourea
SMILESC=C/C=C(\C=C)CCNC(=S)NC
InChIInChI=1S/C10H16N2S/c1-4-6-9(5-2)7-8-12-10(13)11-3/h4-6H,1-2,7-8H2,3H3,(H2,11,12,13)/b9-6+
InChIKeyAQPFCRDKSPRCTC-RMKNXTFCSA-N
XLogP1.77
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-methylthiourea 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-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea
CID 59960034
[(E)-hept-5-en-2-yl]thiourea
CID 87993449
(5-Ethylcyclohexa-2,4-dien-1-yl)methylthiourea
CID 88050966
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylthiourea
CID 88939449
4-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]-1,3-dihydroimidazole-2-thione
CID 89317928
1-(Cyclohexa-1,3-dien-1-ylmethyl)-3-ethylthiourea
CID 89386206
1-Methyl-3-(2-methyl-4-methylidenehept-5-enyl)thiourea
CID 90889667
1-Methyl-3-(2-methylidenepent-3-enyl)thiourea
CID 123490363
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
[(3Z)-2-methylidenehexa-3,5-dienyl]thiourea
CID 143608767

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-methylthiourea?
The IUPAC name of 1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-methylthiourea (CID 142873058) is 1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-methylthiourea.
What is the SMILES notation for 1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-methylthiourea?
The canonical SMILES for 1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-methylthiourea is C=C/C=C(\C=C)CCNC(=S)NC.
What is the InChIKey of 1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-methylthiourea?
The InChIKey is AQPFCRDKSPRCTC-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H16N2S/c1-4-6-9(5-2)7-8-12-10(13)11-3/h4-6H,1-2,7-8H2,3H3,(H2,11,12,13)/b9-6+.
What are the key properties of 1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-methylthiourea?
1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-methylthiourea has a molecular weight of 196.32 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-methylthiourea is sourced from PubChem (CID 142873058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).