1-[(2-hydroxynaphthalen-1-yl)-(5-methylthiophen-2-yl)methyl]-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea

C23H21N3O2S2 — CID 135012992

About 1-[(2-hydroxynaphthalen-1-yl)-(5-methylthiophen-2-yl)methyl]-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea

1-[(2-hydroxynaphthalen-1-yl)-(5-methylthiophen-2-yl)methyl]-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea (PubChem CID 135012992) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-[(2-hydroxynaphthalen-1-yl)-(5-methylthiophen-2-yl)methyl]-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea.

Molecular Properties

• Compound Name: 1-[(2-hydroxynaphthalen-1-yl)-(5-methylthiophen-2-yl)methyl]-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea
• PubChem CID: 135012992
• Molecular Formula: C23H21N3O2S2
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.11
• IUPAC Name: 1-[(2-hydroxynaphthalen-1-yl)-(5-methylthiophen-2-yl)methyl]-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea
• SMILES: Cc1ccc(/C=N/NC(=O)NC(c2ccc(C)s2)c2c(O)ccc3ccccc23)s1
• InChI: InChI=1S/C23H21N3O2S2/c1-14-7-10-17(29-14)13-24-26-23(28)25-22(20-12-8-15(2)30-20)21-18-6-4-3-5-16(18)9-11-19(21)27/h3-13,22,27H,1-2H3,(H2,25,26,28)/b24-13+
• InChIKey: FQRFGSACRPMKLE-ZMOGYAJESA-N
• XLogP: 5.71
• TPSA: 73.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxynaphthalen-1-yl)-(5-methylthiophen-2-yl)methyl]-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea?

The IUPAC name of 1-[(2-hydroxynaphthalen-1-yl)-(5-methylthiophen-2-yl)methyl]-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea (CID 135012992) is 1-[(2-hydroxynaphthalen-1-yl)-(5-methylthiophen-2-yl)methyl]-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea.

What is the SMILES notation for 1-[(2-hydroxynaphthalen-1-yl)-(5-methylthiophen-2-yl)methyl]-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea?

The canonical SMILES for 1-[(2-hydroxynaphthalen-1-yl)-(5-methylthiophen-2-yl)methyl]-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea is Cc1ccc(/C=N/NC(=O)NC(c2ccc(C)s2)c2c(O)ccc3ccccc23)s1.

What is the InChIKey of 1-[(2-hydroxynaphthalen-1-yl)-(5-methylthiophen-2-yl)methyl]-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea?

The InChIKey is FQRFGSACRPMKLE-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-14-7-10-17(29-14)13-24-26-23(28)25-22(20-12-8-15(2)30-20)21-18-6-4-3-5-16(18)9-11-19(21)27/h3-13,22,27H,1-2H3,(H2,25,26,28)/b24-13+.

What are the key properties of 1-[(2-hydroxynaphthalen-1-yl)-(5-methylthiophen-2-yl)methyl]-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea?

1-[(2-hydroxynaphthalen-1-yl)-(5-methylthiophen-2-yl)methyl]-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea has a molecular weight of 435.57 g/mol, XLogP of 5.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-hydroxynaphthalen-1-yl)-(5-methylthiophen-2-yl)methyl]-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea is sourced from PubChem (CID 135012992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).