[(3E,5Z)-hepta-1,3,5-trien-4-yl]thiourea

C8H12N2S — CID 89375998

IUPAC[(3E,5Z)-hepta-1,3,5-trien-4-yl]thiourea
SMILESC=C/C=C(\C=C/C)NC(N)=S
InChIInChI=1S/C8H12N2S/c1-3-5-7(6-4-2)10-8(9)11/h3-6H,1H2,2H3,(H3,9,10,11)/b6-4-,7-5+
InChIKeyOZOCMQCHSYDNME-XGXWUAJZSA-N
MW168.26 g/mol
LogP1.47
Rot. Bonds3

About [(3E,5Z)-hepta-1,3,5-trien-4-yl]thiourea

[(3E,5Z)-hepta-1,3,5-trien-4-yl]thiourea (PubChem CID 89375998) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is [(3E,5Z)-hepta-1,3,5-trien-4-yl]thiourea.

Molecular Properties

Compound Name[(3E,5Z)-hepta-1,3,5-trien-4-yl]thiourea
PubChem CID89375998
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name[(3E,5Z)-hepta-1,3,5-trien-4-yl]thiourea
SMILESC=C/C=C(\C=C/C)NC(N)=S
InChIInChI=1S/C8H12N2S/c1-3-5-7(6-4-2)10-8(9)11/h3-6H,1H2,2H3,(H3,9,10,11)/b6-4-,7-5+
InChIKeyOZOCMQCHSYDNME-XGXWUAJZSA-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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Frequently Asked Questions

What is the IUPAC name of [(3E,5Z)-hepta-1,3,5-trien-4-yl]thiourea?
The IUPAC name of [(3E,5Z)-hepta-1,3,5-trien-4-yl]thiourea (CID 89375998) is [(3E,5Z)-hepta-1,3,5-trien-4-yl]thiourea.
What is the SMILES notation for [(3E,5Z)-hepta-1,3,5-trien-4-yl]thiourea?
The canonical SMILES for [(3E,5Z)-hepta-1,3,5-trien-4-yl]thiourea is C=C/C=C(\C=C/C)NC(N)=S.
What is the InChIKey of [(3E,5Z)-hepta-1,3,5-trien-4-yl]thiourea?
The InChIKey is OZOCMQCHSYDNME-XGXWUAJZSA-N. The full InChI is InChI=1S/C8H12N2S/c1-3-5-7(6-4-2)10-8(9)11/h3-6H,1H2,2H3,(H3,9,10,11)/b6-4-,7-5+.
What are the key properties of [(3E,5Z)-hepta-1,3,5-trien-4-yl]thiourea?
[(3E,5Z)-hepta-1,3,5-trien-4-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,5Z)-hepta-1,3,5-trien-4-yl]thiourea is sourced from PubChem (CID 89375998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).