1-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea

C24H27N3O3S — CID 11690679

IUPAC1-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC4CCCCC4)cc3)c2cc1OC
InChIInChI=1S/C24H27N3O3S/c1-28-22-14-19-20(15-23(22)29-2)25-13-12-21(19)30-18-10-8-17(9-11-18)27-24(31)26-16-6-4-3-5-7-16/h8-16H,3-7H2,1-2H3,(H2,26,27,31)
InChIKeyJGKOYZSEGMIFTB-UHFFFAOYSA-N
MW437.57 g/mol
LogP5.66
Rot. Bonds6

About 1-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea

1-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea (PubChem CID 11690679) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea
PubChem CID11690679
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name1-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC4CCCCC4)cc3)c2cc1OC
InChIInChI=1S/C24H27N3O3S/c1-28-22-14-19-20(15-23(22)29-2)25-13-12-21(19)30-18-10-8-17(9-11-18)27-24(31)26-16-6-4-3-5-7-16/h8-16H,3-7H2,1-2H3,(H2,26,27,31)
InChIKeyJGKOYZSEGMIFTB-UHFFFAOYSA-N
XLogP5.66
TPSA64.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea (CID 11690679) is 1-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea is COc1cc2nccc(Oc3ccc(NC(=S)NC4CCCCC4)cc3)c2cc1OC.
What is the InChIKey of 1-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea?
The InChIKey is JGKOYZSEGMIFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-28-22-14-19-20(15-23(22)29-2)25-13-12-21(19)30-18-10-8-17(9-11-18)27-24(31)26-16-6-4-3-5-7-16/h8-16H,3-7H2,1-2H3,(H2,26,27,31).
What are the key properties of 1-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea?
1-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea has a molecular weight of 437.57 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea is sourced from PubChem (CID 11690679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).