[(E)-1-phenylhexylideneamino]thiourea

C13H19N3S — CID 6384642

IUPAC[(E)-1-phenylhexylideneamino]thiourea
SMILESCCCCC/C(=N\NC(N)=S)c1ccccc1
InChIInChI=1S/C13H19N3S/c1-2-3-5-10-12(15-16-13(14)17)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3,(H3,14,16,17)/b15-12+
InChIKeyJDUCHZITNJKBHX-NTCAYCPXSA-N
MW249.38 g/mol
LogP2.80
Rot. Bonds6

About [(E)-1-phenylhexylideneamino]thiourea

[(E)-1-phenylhexylideneamino]thiourea (PubChem CID 6384642) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is [(E)-1-phenylhexylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-phenylhexylideneamino]thiourea
PubChem CID6384642
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name[(E)-1-phenylhexylideneamino]thiourea
SMILESCCCCC/C(=N\NC(N)=S)c1ccccc1
InChIInChI=1S/C13H19N3S/c1-2-3-5-10-12(15-16-13(14)17)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3,(H3,14,16,17)/b15-12+
InChIKeyJDUCHZITNJKBHX-NTCAYCPXSA-N
XLogP2.80
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-phenylhexylideneamino]thiourea?
The IUPAC name of [(E)-1-phenylhexylideneamino]thiourea (CID 6384642) is [(E)-1-phenylhexylideneamino]thiourea.
What is the SMILES notation for [(E)-1-phenylhexylideneamino]thiourea?
The canonical SMILES for [(E)-1-phenylhexylideneamino]thiourea is CCCCC/C(=N\NC(N)=S)c1ccccc1.
What is the InChIKey of [(E)-1-phenylhexylideneamino]thiourea?
The InChIKey is JDUCHZITNJKBHX-NTCAYCPXSA-N. The full InChI is InChI=1S/C13H19N3S/c1-2-3-5-10-12(15-16-13(14)17)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3,(H3,14,16,17)/b15-12+.
What are the key properties of [(E)-1-phenylhexylideneamino]thiourea?
[(E)-1-phenylhexylideneamino]thiourea has a molecular weight of 249.38 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-phenylhexylideneamino]thiourea is sourced from PubChem (CID 6384642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).