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

C7H12N2S — CID 126561211

IUPAC[(2E,4Z)-hexa-2,4-dien-3-yl]thiourea
SMILESC/C=C\C(=C/C)NC(N)=S
InChIInChI=1S/C7H12N2S/c1-3-5-6(4-2)9-7(8)10/h3-5H,1-2H3,(H3,8,9,10)/b5-3-,6-4+
InChIKeyNDRZFWIVQFHXCU-CIIODKQPSA-N
MW156.25 g/mol
LogP1.30
Rot. Bonds2

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

[(2E,4Z)-hexa-2,4-dien-3-yl]thiourea (PubChem CID 126561211) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is [(2E,4Z)-hexa-2,4-dien-3-yl]thiourea.

Molecular Properties

Compound Name[(2E,4Z)-hexa-2,4-dien-3-yl]thiourea
PubChem CID126561211
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name[(2E,4Z)-hexa-2,4-dien-3-yl]thiourea
SMILESC/C=C\C(=C/C)NC(N)=S
InChIInChI=1S/C7H12N2S/c1-3-5-6(4-2)9-7(8)10/h3-5H,1-2H3,(H3,8,9,10)/b5-3-,6-4+
InChIKeyNDRZFWIVQFHXCU-CIIODKQPSA-N
XLogP1.30
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.30
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)-hexa-2,4-dien-3-yl]thiourea?
The IUPAC name of [(2E,4Z)-hexa-2,4-dien-3-yl]thiourea (CID 126561211) is [(2E,4Z)-hexa-2,4-dien-3-yl]thiourea.
What is the SMILES notation for [(2E,4Z)-hexa-2,4-dien-3-yl]thiourea?
The canonical SMILES for [(2E,4Z)-hexa-2,4-dien-3-yl]thiourea is C/C=C\C(=C/C)NC(N)=S.
What is the InChIKey of [(2E,4Z)-hexa-2,4-dien-3-yl]thiourea?
The InChIKey is NDRZFWIVQFHXCU-CIIODKQPSA-N. The full InChI is InChI=1S/C7H12N2S/c1-3-5-6(4-2)9-7(8)10/h3-5H,1-2H3,(H3,8,9,10)/b5-3-,6-4+.
What are the key properties of [(2E,4Z)-hexa-2,4-dien-3-yl]thiourea?
[(2E,4Z)-hexa-2,4-dien-3-yl]thiourea has a molecular weight of 156.25 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-hexa-2,4-dien-3-yl]thiourea is sourced from PubChem (CID 126561211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).