1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)sulfanylethanamine

C24H27FN2S — CID 145078456

IUPAC1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)sulfanylethanamine
SMILESCc1cccc(SNC(C)C2CCC(c3ccnc4ccc(F)cc34)CC2)c1
InChIInChI=1S/C24H27FN2S/c1-16-4-3-5-21(14-16)28-27-17(2)18-6-8-19(9-7-18)22-12-13-26-24-11-10-20(25)15-23(22)24/h3-5,10-15,17-19,27H,6-9H2,1-2H3
InChIKeyPLLKHWZDDCKHNS-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.64
Rot. Bonds5

About 1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)sulfanylethanamine

1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)sulfanylethanamine (PubChem CID 145078456) has the molecular formula C24H27FN2S and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)sulfanylethanamine.

Molecular Properties

Compound Name1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)sulfanylethanamine
PubChem CID145078456
Molecular FormulaC24H27FN2S
Molecular Weight394.56 g/mol
Exact Mass394.19
IUPAC Name1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)sulfanylethanamine
SMILESCc1cccc(SNC(C)C2CCC(c3ccnc4ccc(F)cc34)CC2)c1
InChIInChI=1S/C24H27FN2S/c1-16-4-3-5-21(14-16)28-27-17(2)18-6-8-19(9-7-18)22-12-13-26-24-11-10-20(25)15-23(22)24/h3-5,10-15,17-19,27H,6-9H2,1-2H3
InChIKeyPLLKHWZDDCKHNS-UHFFFAOYSA-N
XLogP6.64
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]acetamide
CID 138549886
(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)propanamide
CID 121333236
2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)propanamide
CID 121333237
N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]cyclopropanecarboxamide
CID 142556941
N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]cyclobutanecarboxamide
CID 142556943
N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-2-phenylpropanamide
CID 138595573
N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]pyridine-4-carboxamide
CID 146470800
N-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-hydroxycyclohexane-1-carboxamide
CID 175886025
3-chloro-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzenesulfonamide
CID 121332551
N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-2-phenylbenzamide
CID 121332507
4-(4-cyclopropylcyclohexyl)-6-fluoroquinoline
CID 154996564
(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-amine;hydrochloride
CID 168891038

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)sulfanylethanamine?
The IUPAC name of 1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)sulfanylethanamine (CID 145078456) is 1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)sulfanylethanamine.
What is the SMILES notation for 1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)sulfanylethanamine?
The canonical SMILES for 1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)sulfanylethanamine is Cc1cccc(SNC(C)C2CCC(c3ccnc4ccc(F)cc34)CC2)c1.
What is the InChIKey of 1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)sulfanylethanamine?
The InChIKey is PLLKHWZDDCKHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2S/c1-16-4-3-5-21(14-16)28-27-17(2)18-6-8-19(9-7-18)22-12-13-26-24-11-10-20(25)15-23(22)24/h3-5,10-15,17-19,27H,6-9H2,1-2H3.
What are the key properties of 1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)sulfanylethanamine?
1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)sulfanylethanamine has a molecular weight of 394.56 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)sulfanylethanamine is sourced from PubChem (CID 145078456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).