[1-(3,4-dihydronaphthalen-1-yl)ethylideneamino]thiourea

C13H15N3S — CID 74411426

IUPAC[1-(3,4-dihydronaphthalen-1-yl)ethylideneamino]thiourea
SMILESCC(=NNC(N)=S)C1=CCCc2ccccc21
InChIInChI=1S/C13H15N3S/c1-9(15-16-13(14)17)11-8-4-6-10-5-2-3-7-12(10)11/h2-3,5,7-8H,4,6H2,1H3,(H3,14,16,17)
InChIKeyTUDYTKGUDDASOW-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.23
Rot. Bonds2

About [1-(3,4-dihydronaphthalen-1-yl)ethylideneamino]thiourea

[1-(3,4-dihydronaphthalen-1-yl)ethylideneamino]thiourea (PubChem CID 74411426) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is [1-(3,4-dihydronaphthalen-1-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[1-(3,4-dihydronaphthalen-1-yl)ethylideneamino]thiourea
PubChem CID74411426
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name[1-(3,4-dihydronaphthalen-1-yl)ethylideneamino]thiourea
SMILESCC(=NNC(N)=S)C1=CCCc2ccccc21
InChIInChI=1S/C13H15N3S/c1-9(15-16-13(14)17)11-8-4-6-10-5-2-3-7-12(10)11/h2-3,5,7-8H,4,6H2,1H3,(H3,14,16,17)
InChIKeyTUDYTKGUDDASOW-UHFFFAOYSA-N
XLogP2.23
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.23
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 [1-(3,4-dihydronaphthalen-1-yl)ethylideneamino]thiourea?
The IUPAC name of [1-(3,4-dihydronaphthalen-1-yl)ethylideneamino]thiourea (CID 74411426) is [1-(3,4-dihydronaphthalen-1-yl)ethylideneamino]thiourea.
What is the SMILES notation for [1-(3,4-dihydronaphthalen-1-yl)ethylideneamino]thiourea?
The canonical SMILES for [1-(3,4-dihydronaphthalen-1-yl)ethylideneamino]thiourea is CC(=NNC(N)=S)C1=CCCc2ccccc21.
What is the InChIKey of [1-(3,4-dihydronaphthalen-1-yl)ethylideneamino]thiourea?
The InChIKey is TUDYTKGUDDASOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-9(15-16-13(14)17)11-8-4-6-10-5-2-3-7-12(10)11/h2-3,5,7-8H,4,6H2,1H3,(H3,14,16,17).
What are the key properties of [1-(3,4-dihydronaphthalen-1-yl)ethylideneamino]thiourea?
[1-(3,4-dihydronaphthalen-1-yl)ethylideneamino]thiourea has a molecular weight of 245.35 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydronaphthalen-1-yl)ethylideneamino]thiourea is sourced from PubChem (CID 74411426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).