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

C18H15N3OS — CID 135491240

IUPAC1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenylthiourea
SMILESOc1ccc2ccccc2c1/C=N/NC(=S)Nc1ccccc1
InChIInChI=1S/C18H15N3OS/c22-17-11-10-13-6-4-5-9-15(13)16(17)12-19-21-18(23)20-14-7-2-1-3-8-14/h1-12,22H,(H2,20,21,23)/b19-12+
InChIKeyRISBHRGHXBAQJW-XDHOZWIPSA-N
MW321.41 g/mol
LogP3.87
Rot. Bonds3

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

1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenylthiourea (PubChem CID 135491240) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenylthiourea
PubChem CID135491240
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenylthiourea
SMILESOc1ccc2ccccc2c1/C=N/NC(=S)Nc1ccccc1
InChIInChI=1S/C18H15N3OS/c22-17-11-10-13-6-4-5-9-15(13)16(17)12-19-21-18(23)20-14-7-2-1-3-8-14/h1-12,22H,(H2,20,21,23)/b19-12+
InChIKeyRISBHRGHXBAQJW-XDHOZWIPSA-N
XLogP3.87
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.87
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-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenylthiourea (CID 135491240) is 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenylthiourea is Oc1ccc2ccccc2c1/C=N/NC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenylthiourea?
The InChIKey is RISBHRGHXBAQJW-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H15N3OS/c22-17-11-10-13-6-4-5-9-15(13)16(17)12-19-21-18(23)20-14-7-2-1-3-8-14/h1-12,22H,(H2,20,21,23)/b19-12+.
What are the key properties of 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenylthiourea?
1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenylthiourea has a molecular weight of 321.41 g/mol, XLogP of 3.87, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 135491240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).