1-ethyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea

C14H15N3OS — CID 135493221

IUPAC1-ethyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C14H15N3OS/c1-2-15-14(19)17-16-9-12-11-6-4-3-5-10(11)7-8-13(12)18/h3-9,18H,2H2,1H3,(H2,15,17,19)/b16-9+
InChIKeyIDWSYZMSXOBZMW-CXUHLZMHSA-N
MW273.36 g/mol
LogP2.36
Rot. Bonds3

About 1-ethyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea

1-ethyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea (PubChem CID 135493221) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
PubChem CID135493221
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name1-ethyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C14H15N3OS/c1-2-15-14(19)17-16-9-12-11-6-4-3-5-10(11)7-8-13(12)18/h3-9,18H,2H2,1H3,(H2,15,17,19)/b16-9+
InChIKeyIDWSYZMSXOBZMW-CXUHLZMHSA-N
XLogP2.36
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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 1-ethyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea (CID 135493221) is 1-ethyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea is CCNC(=S)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 1-ethyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
The InChIKey is IDWSYZMSXOBZMW-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-2-15-14(19)17-16-9-12-11-6-4-3-5-10(11)7-8-13(12)18/h3-9,18H,2H2,1H3,(H2,15,17,19)/b16-9+.
What are the key properties of 1-ethyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
1-ethyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea has a molecular weight of 273.36 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea is sourced from PubChem (CID 135493221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).