[(E)-naphthalen-2-ylmethylideneamino]thiourea

C12H11N3S — CID 5331443

IUPAC[(E)-naphthalen-2-ylmethylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc2ccccc2c1
InChIInChI=1S/C12H11N3S/c13-12(16)15-14-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H,(H3,13,15,16)/b14-8+
InChIKeyYGAUDXIKISOSGC-RIYZIHGNSA-N
MW229.31 g/mol
LogP2.01
Rot. Bonds2

About [(E)-naphthalen-2-ylmethylideneamino]thiourea

[(E)-naphthalen-2-ylmethylideneamino]thiourea (PubChem CID 5331443) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is [(E)-naphthalen-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-naphthalen-2-ylmethylideneamino]thiourea
PubChem CID5331443
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name[(E)-naphthalen-2-ylmethylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc2ccccc2c1
InChIInChI=1S/C12H11N3S/c13-12(16)15-14-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H,(H3,13,15,16)/b14-8+
InChIKeyYGAUDXIKISOSGC-RIYZIHGNSA-N
XLogP2.01
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_naphth_A(5)', '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)-naphthalen-2-ylmethylideneamino]thiourea?
The IUPAC name of [(E)-naphthalen-2-ylmethylideneamino]thiourea (CID 5331443) is [(E)-naphthalen-2-ylmethylideneamino]thiourea.
What is the SMILES notation for [(E)-naphthalen-2-ylmethylideneamino]thiourea?
The canonical SMILES for [(E)-naphthalen-2-ylmethylideneamino]thiourea is NC(=S)N/N=C/c1ccc2ccccc2c1.
What is the InChIKey of [(E)-naphthalen-2-ylmethylideneamino]thiourea?
The InChIKey is YGAUDXIKISOSGC-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H11N3S/c13-12(16)15-14-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H,(H3,13,15,16)/b14-8+.
What are the key properties of [(E)-naphthalen-2-ylmethylideneamino]thiourea?
[(E)-naphthalen-2-ylmethylideneamino]thiourea has a molecular weight of 229.31 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-naphthalen-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 5331443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).