[(2E,4Z)-hepta-2,4-dien-3-yl]thiourea

C8H14N2S — CID 138511684

IUPAC[(2E,4Z)-hepta-2,4-dien-3-yl]thiourea
SMILESC/C=C(\C=C/CC)NC(N)=S
InChIInChI=1S/C8H14N2S/c1-3-5-6-7(4-2)10-8(9)11/h4-6H,3H2,1-2H3,(H3,9,10,11)/b6-5-,7-4+
InChIKeyUOKPBGLOFOUWAF-IUQJDUBZSA-N
MW170.28 g/mol
LogP1.69
Rot. Bonds3

About [(2E,4Z)-hepta-2,4-dien-3-yl]thiourea

[(2E,4Z)-hepta-2,4-dien-3-yl]thiourea (PubChem CID 138511684) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is [(2E,4Z)-hepta-2,4-dien-3-yl]thiourea.

Molecular Properties

Compound Name[(2E,4Z)-hepta-2,4-dien-3-yl]thiourea
PubChem CID138511684
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name[(2E,4Z)-hepta-2,4-dien-3-yl]thiourea
SMILESC/C=C(\C=C/CC)NC(N)=S
InChIInChI=1S/C8H14N2S/c1-3-5-6-7(4-2)10-8(9)11/h4-6H,3H2,1-2H3,(H3,9,10,11)/b6-5-,7-4+
InChIKeyUOKPBGLOFOUWAF-IUQJDUBZSA-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 [(2E,4Z)-hepta-2,4-dien-3-yl]thiourea?
The IUPAC name of [(2E,4Z)-hepta-2,4-dien-3-yl]thiourea (CID 138511684) is [(2E,4Z)-hepta-2,4-dien-3-yl]thiourea.
What is the SMILES notation for [(2E,4Z)-hepta-2,4-dien-3-yl]thiourea?
The canonical SMILES for [(2E,4Z)-hepta-2,4-dien-3-yl]thiourea is C/C=C(\C=C/CC)NC(N)=S.
What is the InChIKey of [(2E,4Z)-hepta-2,4-dien-3-yl]thiourea?
The InChIKey is UOKPBGLOFOUWAF-IUQJDUBZSA-N. The full InChI is InChI=1S/C8H14N2S/c1-3-5-6-7(4-2)10-8(9)11/h4-6H,3H2,1-2H3,(H3,9,10,11)/b6-5-,7-4+.
What are the key properties of [(2E,4Z)-hepta-2,4-dien-3-yl]thiourea?
[(2E,4Z)-hepta-2,4-dien-3-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 [(2E,4Z)-hepta-2,4-dien-3-yl]thiourea is sourced from PubChem (CID 138511684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).