[(3E)-5-methylhexa-1,3,5-trien-3-yl]thiourea

C8H12N2S — CID 143184467

IUPAC[(3E)-5-methylhexa-1,3,5-trien-3-yl]thiourea
SMILESC=C/C(=C\C(=C)C)NC(N)=S
InChIInChI=1S/C8H12N2S/c1-4-7(5-6(2)3)10-8(9)11/h4-5H,1-2H2,3H3,(H3,9,10,11)/b7-5+
InChIKeyZLJYNCMWGDTFQF-FNORWQNLSA-N
MW168.26 g/mol
LogP1.47
Rot. Bonds3

About [(3E)-5-methylhexa-1,3,5-trien-3-yl]thiourea

[(3E)-5-methylhexa-1,3,5-trien-3-yl]thiourea (PubChem CID 143184467) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is [(3E)-5-methylhexa-1,3,5-trien-3-yl]thiourea.

Molecular Properties

Compound Name[(3E)-5-methylhexa-1,3,5-trien-3-yl]thiourea
PubChem CID143184467
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name[(3E)-5-methylhexa-1,3,5-trien-3-yl]thiourea
SMILESC=C/C(=C\C(=C)C)NC(N)=S
InChIInChI=1S/C8H12N2S/c1-4-7(5-6(2)3)10-8(9)11/h4-5H,1-2H2,3H3,(H3,9,10,11)/b7-5+
InChIKeyZLJYNCMWGDTFQF-FNORWQNLSA-N
XLogP1.47
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.47
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'}

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Related Compounds

[(2E,4E)-1,1,1,7,7,7-hexafluoro-2-methylhepta-2,4-dien-4-yl]thiourea
CID 118669997
[3,6-Bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]thiourea
CID 147364740
N-methyl-N'-(4-methylene-1,5-cyclohexadien-1-yl)thiourea
CID 7315541
(3-Methylidenecyclohexa-1,5-dien-1-yl)thiourea
CID 57160471
[(3E,5Z)-hepta-1,3,5-trien-4-yl]thiourea
CID 89375998
(2-Ethylcyclohepta-1,4,6-trien-1-yl)thiourea
CID 123751591
Cyclohepta-1,4,6-trien-1-ylthiourea
CID 123833142
[(2Z,4E)-hepta-2,4-dien-4-yl]thiourea
CID 126561208
[(2E,4Z)-hexa-2,4-dien-3-yl]thiourea
CID 126561211
[(3E,5Z)-5-methylocta-3,5-dien-4-yl]thiourea
CID 130193513
4-ethyl-5-[(Z)-prop-1-enyl]-1,3-dihydroimidazole-2-thione
CID 135294693
[(2E,4Z)-hepta-2,4-dien-3-yl]thiourea
CID 138511684

Frequently Asked Questions

What is the IUPAC name of [(3E)-5-methylhexa-1,3,5-trien-3-yl]thiourea?
The IUPAC name of [(3E)-5-methylhexa-1,3,5-trien-3-yl]thiourea (CID 143184467) is [(3E)-5-methylhexa-1,3,5-trien-3-yl]thiourea.
What is the SMILES notation for [(3E)-5-methylhexa-1,3,5-trien-3-yl]thiourea?
The canonical SMILES for [(3E)-5-methylhexa-1,3,5-trien-3-yl]thiourea is C=C/C(=C\C(=C)C)NC(N)=S.
What is the InChIKey of [(3E)-5-methylhexa-1,3,5-trien-3-yl]thiourea?
The InChIKey is ZLJYNCMWGDTFQF-FNORWQNLSA-N. The full InChI is InChI=1S/C8H12N2S/c1-4-7(5-6(2)3)10-8(9)11/h4-5H,1-2H2,3H3,(H3,9,10,11)/b7-5+.
What are the key properties of [(3E)-5-methylhexa-1,3,5-trien-3-yl]thiourea?
[(3E)-5-methylhexa-1,3,5-trien-3-yl]thiourea has a molecular weight of 168.26 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-5-methylhexa-1,3,5-trien-3-yl]thiourea is sourced from PubChem (CID 143184467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).