[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]thiourea

C11H13N3S — CID 5465590

IUPAC[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]thiourea
SMILESNC(=S)N/N=C1\CCCc2ccccc21
InChIInChI=1S/C11H13N3S/c12-11(15)14-13-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6H,3,5,7H2,(H3,12,14,15)/b13-10+
InChIKeyPRNSUJCXOCSNAQ-JLHYYAGUSA-N
MW219.31 g/mol
LogP1.56
Rot. Bonds1

About [(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]thiourea

[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]thiourea (PubChem CID 5465590) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is [(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]thiourea
PubChem CID5465590
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]thiourea
SMILESNC(=S)N/N=C1\CCCc2ccccc21
InChIInChI=1S/C11H13N3S/c12-11(15)14-13-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6H,3,5,7H2,(H3,12,14,15)/b13-10+
InChIKeyPRNSUJCXOCSNAQ-JLHYYAGUSA-N
XLogP1.56
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-3,4-dihydro-2H-naphthalen-1-ylideneamino]thiourea?
The IUPAC name of [(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]thiourea (CID 5465590) is [(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]thiourea.
What is the SMILES notation for [(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]thiourea?
The canonical SMILES for [(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]thiourea is NC(=S)N/N=C1\CCCc2ccccc21.
What is the InChIKey of [(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]thiourea?
The InChIKey is PRNSUJCXOCSNAQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C11H13N3S/c12-11(15)14-13-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6H,3,5,7H2,(H3,12,14,15)/b13-10+.
What are the key properties of [(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]thiourea?
[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]thiourea has a molecular weight of 219.31 g/mol, XLogP of 1.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]thiourea is sourced from PubChem (CID 5465590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).