1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-1-cyclopropyl-3-(2-methylphenyl)thiourea

C23H24ClN3S — CID 6498869

IUPAC1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-1-cyclopropyl-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2nc1Cl)C1CC1
InChIInChI=1S/C23H24ClN3S/c1-14-8-9-17-12-18(22(24)26-21(17)16(14)3)13-27(19-10-11-19)23(28)25-20-7-5-4-6-15(20)2/h4-9,12,19H,10-11,13H2,1-3H3,(H,25,28)
InChIKeyNXHOTAAPOBUWAD-UHFFFAOYSA-N
MW409.99 g/mol
LogP6.17
Rot. Bonds4

About 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-1-cyclopropyl-3-(2-methylphenyl)thiourea

1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-1-cyclopropyl-3-(2-methylphenyl)thiourea (PubChem CID 6498869) has the molecular formula C23H24ClN3S and a molecular weight of 409.99 g/mol. Its IUPAC name is 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-1-cyclopropyl-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-1-cyclopropyl-3-(2-methylphenyl)thiourea
PubChem CID6498869
Molecular FormulaC23H24ClN3S
Molecular Weight409.99 g/mol
Exact Mass409.14
IUPAC Name1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-1-cyclopropyl-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2nc1Cl)C1CC1
InChIInChI=1S/C23H24ClN3S/c1-14-8-9-17-12-18(22(24)26-21(17)16(14)3)13-27(19-10-11-19)23(28)25-20-7-5-4-6-15(20)2/h4-9,12,19H,10-11,13H2,1-3H3,(H,25,28)
InChIKeyNXHOTAAPOBUWAD-UHFFFAOYSA-N
XLogP6.17
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.99
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-1-cyclopropyl-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-1-cyclopropyl-3-(2-methylphenyl)thiourea (CID 6498869) is 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-1-cyclopropyl-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-1-cyclopropyl-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-1-cyclopropyl-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2nc1Cl)C1CC1.
What is the InChIKey of 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-1-cyclopropyl-3-(2-methylphenyl)thiourea?
The InChIKey is NXHOTAAPOBUWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3S/c1-14-8-9-17-12-18(22(24)26-21(17)16(14)3)13-27(19-10-11-19)23(28)25-20-7-5-4-6-15(20)2/h4-9,12,19H,10-11,13H2,1-3H3,(H,25,28).
What are the key properties of 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-1-cyclopropyl-3-(2-methylphenyl)thiourea?
1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-1-cyclopropyl-3-(2-methylphenyl)thiourea has a molecular weight of 409.99 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-1-cyclopropyl-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 6498869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).