1-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]-3-phenylthiourea

C22H23FN4S — CID 118729694

IUPAC1-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]-3-phenylthiourea
SMILESCc1cc(N2CCC(NC(=S)Nc3ccccc3)CC2)c2cc(F)ccc2n1
InChIInChI=1S/C22H23FN4S/c1-15-13-21(19-14-16(23)7-8-20(19)24-15)27-11-9-18(10-12-27)26-22(28)25-17-5-3-2-4-6-17/h2-8,13-14,18H,9-12H2,1H3,(H2,25,26,28)
InChIKeyKKYLPJRKXSSZID-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.64
Rot. Bonds3

About 1-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]-3-phenylthiourea

1-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]-3-phenylthiourea (PubChem CID 118729694) has the molecular formula C22H23FN4S and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]-3-phenylthiourea
PubChem CID118729694
Molecular FormulaC22H23FN4S
Molecular Weight394.52 g/mol
Exact Mass394.16
IUPAC Name1-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]-3-phenylthiourea
SMILESCc1cc(N2CCC(NC(=S)Nc3ccccc3)CC2)c2cc(F)ccc2n1
InChIInChI=1S/C22H23FN4S/c1-15-13-21(19-14-16(23)7-8-20(19)24-15)27-11-9-18(10-12-27)26-22(28)25-17-5-3-2-4-6-17/h2-8,13-14,18H,9-12H2,1H3,(H2,25,26,28)
InChIKeyKKYLPJRKXSSZID-UHFFFAOYSA-N
XLogP4.64
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]-3-phenylthiourea?
The IUPAC name of 1-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]-3-phenylthiourea (CID 118729694) is 1-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]-3-phenylthiourea?
The canonical SMILES for 1-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]-3-phenylthiourea is Cc1cc(N2CCC(NC(=S)Nc3ccccc3)CC2)c2cc(F)ccc2n1.
What is the InChIKey of 1-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]-3-phenylthiourea?
The InChIKey is KKYLPJRKXSSZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4S/c1-15-13-21(19-14-16(23)7-8-20(19)24-15)27-11-9-18(10-12-27)26-22(28)25-17-5-3-2-4-6-17/h2-8,13-14,18H,9-12H2,1H3,(H2,25,26,28).
What are the key properties of 1-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]-3-phenylthiourea?
1-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]-3-phenylthiourea has a molecular weight of 394.52 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]-3-phenylthiourea is sourced from PubChem (CID 118729694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).