[(2Z,4E)-hepta-2,4-dien-4-yl]thiourea

C8H14N2S — CID 126561208

IUPAC[(2Z,4E)-hepta-2,4-dien-4-yl]thiourea
SMILESC/C=C\C(=C/CC)NC(N)=S
InChIInChI=1S/C8H14N2S/c1-3-5-7(6-4-2)10-8(9)11/h3,5-6H,4H2,1-2H3,(H3,9,10,11)/b5-3-,7-6+
InChIKeyOHISZQRHXBWHHK-AIJKMKQJSA-N
MW170.28 g/mol
LogP1.69
Rot. Bonds3

About [(2Z,4E)-hepta-2,4-dien-4-yl]thiourea

[(2Z,4E)-hepta-2,4-dien-4-yl]thiourea (PubChem CID 126561208) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is [(2Z,4E)-hepta-2,4-dien-4-yl]thiourea.

Molecular Properties

Compound Name[(2Z,4E)-hepta-2,4-dien-4-yl]thiourea
PubChem CID126561208
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name[(2Z,4E)-hepta-2,4-dien-4-yl]thiourea
SMILESC/C=C\C(=C/CC)NC(N)=S
InChIInChI=1S/C8H14N2S/c1-3-5-7(6-4-2)10-8(9)11/h3,5-6H,4H2,1-2H3,(H3,9,10,11)/b5-3-,7-6+
InChIKeyOHISZQRHXBWHHK-AIJKMKQJSA-N
XLogP1.69
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.69
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 [(2Z,4E)-hepta-2,4-dien-4-yl]thiourea?
The IUPAC name of [(2Z,4E)-hepta-2,4-dien-4-yl]thiourea (CID 126561208) is [(2Z,4E)-hepta-2,4-dien-4-yl]thiourea.
What is the SMILES notation for [(2Z,4E)-hepta-2,4-dien-4-yl]thiourea?
The canonical SMILES for [(2Z,4E)-hepta-2,4-dien-4-yl]thiourea is C/C=C\C(=C/CC)NC(N)=S.
What is the InChIKey of [(2Z,4E)-hepta-2,4-dien-4-yl]thiourea?
The InChIKey is OHISZQRHXBWHHK-AIJKMKQJSA-N. The full InChI is InChI=1S/C8H14N2S/c1-3-5-7(6-4-2)10-8(9)11/h3,5-6H,4H2,1-2H3,(H3,9,10,11)/b5-3-,7-6+.
What are the key properties of [(2Z,4E)-hepta-2,4-dien-4-yl]thiourea?
[(2Z,4E)-hepta-2,4-dien-4-yl]thiourea has a molecular weight of 170.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E)-hepta-2,4-dien-4-yl]thiourea is sourced from PubChem (CID 126561208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).