1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea

C₂₀H₂₁ClN₄OS — CID 135789251

About 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea

1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea (PubChem CID 135789251) has the molecular formula C₂₀H₂₁ClN₄OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea
• PubChem CID: 135789251
• Molecular Formula: C₂₀H₂₁ClN₄OS
• Molecular Weight: 400.94 g/mol
• Exact Mass: 400.11
• IUPAC Name: 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea
• SMILES: CCc1ccc(NC(=S)N(CC)Cc2nc3cc(Cl)ccc3c(=O)[nH]2)cc1
• InChI: InChI=1S/C20H21ClN4OS/c1-3-13-5-8-15(9-6-13)22-20(27)25(4-2)12-18-23-17-11-14(21)7-10-16(17)19(26)24-18/h5-11H,3-4,12H2,1-2H3,(H,22,27)(H,23,24,26)
• InChIKey: CKUAEPHBBSHDRF-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.94
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea?

The IUPAC name of 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea (CID 135789251) is 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea.

What is the SMILES notation for 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea?

The canonical SMILES for 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea is CCc1ccc(NC(=S)N(CC)Cc2nc3cc(Cl)ccc3c(=O)[nH]2)cc1.

What is the InChIKey of 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea?

The InChIKey is CKUAEPHBBSHDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-3-13-5-8-15(9-6-13)22-20(27)25(4-2)12-18-23-17-11-14(21)7-10-16(17)19(26)24-18/h5-11H,3-4,12H2,1-2H3,(H,22,27)(H,23,24,26).

What are the key properties of 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea?

1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea has a molecular weight of 400.94 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea is sourced from PubChem (CID 135789251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135789251 — identifiers, structure, computed properties (public domain)

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