1-ethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea

C14H15N3S — CID 5349904

IUPAC1-ethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1cccc2ccccc12
InChIInChI=1S/C14H15N3S/c1-2-15-14(18)17-16-10-12-8-5-7-11-6-3-4-9-13(11)12/h3-10H,2H2,1H3,(H2,15,17,18)/b16-10+
InChIKeyRJKKXWAPLYEEHY-MHWRWJLKSA-N
MW257.36 g/mol
LogP2.66
Rot. Bonds3

About 1-ethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea

1-ethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea (PubChem CID 5349904) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
PubChem CID5349904
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name1-ethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1cccc2ccccc12
InChIInChI=1S/C14H15N3S/c1-2-15-14(18)17-16-10-12-8-5-7-11-6-3-4-9-13(11)12/h3-10H,2H2,1H3,(H2,15,17,18)/b16-10+
InChIKeyRJKKXWAPLYEEHY-MHWRWJLKSA-N
XLogP2.66
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.66
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-ethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea (CID 5349904) is 1-ethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea is CCNC(=S)N/N=C/c1cccc2ccccc12.
What is the InChIKey of 1-ethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea?
The InChIKey is RJKKXWAPLYEEHY-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H15N3S/c1-2-15-14(18)17-16-10-12-8-5-7-11-6-3-4-9-13(11)12/h3-10H,2H2,1H3,(H2,15,17,18)/b16-10+.
What are the key properties of 1-ethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea?
1-ethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea has a molecular weight of 257.36 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea is sourced from PubChem (CID 5349904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).