1-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)thiourea

C22H23ClN4OS — CID 25030083

IUPAC1-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NC2CCN(c3ccnc4ccc(Cl)cc34)CC2)cc1
InChIInChI=1S/C22H23ClN4OS/c1-28-18-5-3-16(4-6-18)25-22(29)26-17-9-12-27(13-10-17)21-8-11-24-20-7-2-15(23)14-19(20)21/h2-8,11,14,17H,9-10,12-13H2,1H3,(H2,25,26,29)
InChIKeyFCTRBKGADCXUEO-UHFFFAOYSA-N
MW426.97 g/mol
LogP4.85
Rot. Bonds4

About 1-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)thiourea

1-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)thiourea (PubChem CID 25030083) has the molecular formula C22H23ClN4OS and a molecular weight of 426.97 g/mol. Its IUPAC name is 1-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)thiourea
PubChem CID25030083
Molecular FormulaC22H23ClN4OS
Molecular Weight426.97 g/mol
Exact Mass426.13
IUPAC Name1-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NC2CCN(c3ccnc4ccc(Cl)cc34)CC2)cc1
InChIInChI=1S/C22H23ClN4OS/c1-28-18-5-3-16(4-6-18)25-22(29)26-17-9-12-27(13-10-17)21-8-11-24-20-7-2-15(23)14-19(20)21/h2-8,11,14,17H,9-10,12-13H2,1H3,(H2,25,26,29)
InChIKeyFCTRBKGADCXUEO-UHFFFAOYSA-N
XLogP4.85
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromophenyl)-3-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]thiourea
CID 25030086
1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)-1-sulfanylurea
CID 87694987
N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-methoxybenzamide
CID 24830372
(3S)-1-(6-methoxyquinolin-4-yl)-N-methylpyrrolidin-3-amine
CID 66954288
1-(6-chloroquinolin-4-yl)piperidine-4-carboxylic acid
CID 71563708
1-[1-(6-fluoroquinolin-4-yl)piperidin-4-yl]-3-(4-methylphenyl)urea
CID 121318776
N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]acetamide
CID 49431104
1-[1-(8-chloroquinolin-4-yl)piperidin-4-yl]-3-(3-ethoxyphenyl)thiourea
CID 87726977
4-(azepan-1-yl)-6-chloroquinoline
CID 110434360
N-[1-(3-chloro-2-fluorophenyl)ethenyl]-1-(6-chloroquinolin-4-yl)piperidin-4-amine
CID 143638761
methyl 2-[4-(6-chloroquinolin-4-yl)piperazin-1-yl]acetate
CID 133333942
N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide;2,2,2-trifluoroacetic acid
CID 44526011

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)thiourea (CID 25030083) is 1-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NC2CCN(c3ccnc4ccc(Cl)cc34)CC2)cc1.
What is the InChIKey of 1-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is FCTRBKGADCXUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4OS/c1-28-18-5-3-16(4-6-18)25-22(29)26-17-9-12-27(13-10-17)21-8-11-24-20-7-2-15(23)14-19(20)21/h2-8,11,14,17H,9-10,12-13H2,1H3,(H2,25,26,29).
What are the key properties of 1-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)thiourea?
1-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 426.97 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 25030083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).