1-cyclopentyl-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea

C24H26N6S — CID 1445458

About 1-cyclopentyl-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea

1-cyclopentyl-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea (PubChem CID 1445458) has the molecular formula C24H26N6S and a molecular weight of 430.58 g/mol. Its IUPAC name is 1-cyclopentyl-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
• PubChem CID: 1445458
• Molecular Formula: C24H26N6S
• Molecular Weight: 430.58 g/mol
• Exact Mass: 430.19
• IUPAC Name: 1-cyclopentyl-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea
• SMILES: Cc1cccc(NC(=S)N(Cc2cc3cc(C)ccc3n3nnnc23)C2CCCC2)c1
• InChI: InChI=1S/C24H26N6S/c1-16-6-5-7-20(13-16)25-24(31)29(21-8-3-4-9-21)15-19-14-18-12-17(2)10-11-22(18)30-23(19)26-27-28-30/h5-7,10-14,21H,3-4,8-9,15H2,1-2H3,(H,25,31)
• InChIKey: SZMQISFDIBWUED-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 58.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.58
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?

The IUPAC name of 1-cyclopentyl-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea (CID 1445458) is 1-cyclopentyl-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea.

What is the SMILES notation for 1-cyclopentyl-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?

The canonical SMILES for 1-cyclopentyl-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea is Cc1cccc(NC(=S)N(Cc2cc3cc(C)ccc3n3nnnc23)C2CCCC2)c1.

What is the InChIKey of 1-cyclopentyl-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?

The InChIKey is SZMQISFDIBWUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6S/c1-16-6-5-7-20(13-16)25-24(31)29(21-8-3-4-9-21)15-19-14-18-12-17(2)10-11-22(18)30-23(19)26-27-28-30/h5-7,10-14,21H,3-4,8-9,15H2,1-2H3,(H,25,31).

What are the key properties of 1-cyclopentyl-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea?

1-cyclopentyl-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea has a molecular weight of 430.58 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-(3-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]thiourea is sourced from PubChem (CID 1445458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).