[(E)-(5-hydroxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea

C11H13N3OS — CID 71602932

IUPAC[(E)-(5-hydroxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea
SMILESNC(=S)N/N=C1\CCCc2c(O)cccc21
InChIInChI=1S/C11H13N3OS/c12-11(16)14-13-9-5-1-4-8-7(9)3-2-6-10(8)15/h2-3,6,15H,1,4-5H2,(H3,12,14,16)/b13-9+
InChIKeyUOPTWMZGUKRKMS-UKTHLTGXSA-N
MW235.31 g/mol
LogP1.27
Rot. Bonds1

About [(E)-(5-hydroxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea

[(E)-(5-hydroxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea (PubChem CID 71602932) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is [(E)-(5-hydroxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(E)-(5-hydroxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea
PubChem CID71602932
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name[(E)-(5-hydroxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea
SMILESNC(=S)N/N=C1\CCCc2c(O)cccc21
InChIInChI=1S/C11H13N3OS/c12-11(16)14-13-9-5-1-4-8-7(9)3-2-6-10(8)15/h2-3,6,15H,1,4-5H2,(H3,12,14,16)/b13-9+
InChIKeyUOPTWMZGUKRKMS-UKTHLTGXSA-N
XLogP1.27
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-(5-hydroxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea?
The IUPAC name of [(E)-(5-hydroxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea (CID 71602932) is [(E)-(5-hydroxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea.
What is the SMILES notation for [(E)-(5-hydroxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea?
The canonical SMILES for [(E)-(5-hydroxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea is NC(=S)N/N=C1\CCCc2c(O)cccc21.
What is the InChIKey of [(E)-(5-hydroxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea?
The InChIKey is UOPTWMZGUKRKMS-UKTHLTGXSA-N. The full InChI is InChI=1S/C11H13N3OS/c12-11(16)14-13-9-5-1-4-8-7(9)3-2-6-10(8)15/h2-3,6,15H,1,4-5H2,(H3,12,14,16)/b13-9+.
What are the key properties of [(E)-(5-hydroxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea?
[(E)-(5-hydroxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea has a molecular weight of 235.31 g/mol, XLogP of 1.27, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-hydroxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea is sourced from PubChem (CID 71602932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).