3-(3-chloro-2-methylphenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea

C28H38ClN3S — CID 124775463

About 3-(3-chloro-2-methylphenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea

3-(3-chloro-2-methylphenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea (PubChem CID 124775463) has the molecular formula C28H38ClN3S and a molecular weight of 484.15 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 3-(3-chloro-2-methylphenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
• PubChem CID: 124775463
• Molecular Formula: C28H38ClN3S
• Molecular Weight: 484.15 g/mol
• Exact Mass: 483.25
• IUPAC Name: 3-(3-chloro-2-methylphenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
• SMILES: CCCN1CCCc2cc(CN(C(=S)Nc3cccc(Cl)c3C)[C@@H]3CCCC[C@H]3C)ccc21
• InChI: InChI=1S/C28H38ClN3S/c1-4-16-31-17-8-10-23-18-22(14-15-27(23)31)19-32(26-13-6-5-9-20(26)2)28(33)30-25-12-7-11-24(29)21(25)3/h7,11-12,14-15,18,20,26H,4-6,8-10,13,16-17,19H2,1-3H3,(H,30,33)/t20-,26-/m1/s1
• InChIKey: GMSKMPRLBVMXEU-FQRUVTKNSA-N
• XLogP: 7.59
• TPSA: 18.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.15
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?

The IUPAC name of 3-(3-chloro-2-methylphenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea (CID 124775463) is 3-(3-chloro-2-methylphenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea.

What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?

The canonical SMILES for 3-(3-chloro-2-methylphenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea is CCCN1CCCc2cc(CN(C(=S)Nc3cccc(Cl)c3C)[C@@H]3CCCC[C@H]3C)ccc21.

What is the InChIKey of 3-(3-chloro-2-methylphenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?

The InChIKey is GMSKMPRLBVMXEU-FQRUVTKNSA-N. The full InChI is InChI=1S/C28H38ClN3S/c1-4-16-31-17-8-10-23-18-22(14-15-27(23)31)19-32(26-13-6-5-9-20(26)2)28(33)30-25-12-7-11-24(29)21(25)3/h7,11-12,14-15,18,20,26H,4-6,8-10,13,16-17,19H2,1-3H3,(H,30,33)/t20-,26-/m1/s1.

What are the key properties of 3-(3-chloro-2-methylphenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?

3-(3-chloro-2-methylphenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea has a molecular weight of 484.15 g/mol, XLogP of 7.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-methylphenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea is sourced from PubChem (CID 124775463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).