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

C18H14ClN3OS — CID 135688484

IUPAC1-(3-chlorophenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
SMILESOc1ccc2ccccc2c1/C=N/NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C18H14ClN3OS/c19-13-5-3-6-14(10-13)21-18(24)22-20-11-16-15-7-2-1-4-12(15)8-9-17(16)23/h1-11,23H,(H2,21,22,24)/b20-11+
InChIKeyUAGNAWVNVFNGFV-RGVLZGJSSA-N
MW355.85 g/mol
LogP4.52
Rot. Bonds3

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

1-(3-chlorophenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea (PubChem CID 135688484) has the molecular formula C18H14ClN3OS and a molecular weight of 355.85 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
PubChem CID135688484
Molecular FormulaC18H14ClN3OS
Molecular Weight355.85 g/mol
Exact Mass355.05
IUPAC Name1-(3-chlorophenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
SMILESOc1ccc2ccccc2c1/C=N/NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C18H14ClN3OS/c19-13-5-3-6-14(10-13)21-18(24)22-20-11-16-15-7-2-1-4-12(15)8-9-17(16)23/h1-11,23H,(H2,21,22,24)/b20-11+
InChIKeyUAGNAWVNVFNGFV-RGVLZGJSSA-N
XLogP4.52
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 54.52
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-(3-chlorophenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea (CID 135688484) is 1-(3-chlorophenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea is Oc1ccc2ccccc2c1/C=N/NC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
The InChIKey is UAGNAWVNVFNGFV-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H14ClN3OS/c19-13-5-3-6-14(10-13)21-18(24)22-20-11-16-15-7-2-1-4-12(15)8-9-17(16)23/h1-11,23H,(H2,21,22,24)/b20-11+.
What are the key properties of 1-(3-chlorophenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
1-(3-chlorophenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea has a molecular weight of 355.85 g/mol, XLogP of 4.52, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea is sourced from PubChem (CID 135688484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).