tert-butyl-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethylideneamino]-oxidosulfanium

C21H27FN2OS — CID 174048964

IUPACtert-butyl-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethylideneamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N=CCC1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C21H27FN2OS/c1-21(2,3)26(25)24-13-10-15-4-6-16(7-5-15)18-11-12-23-20-9-8-17(22)14-19(18)20/h8-9,11-16H,4-7,10H2,1-3H3
InChIKeySCQSMWMOXLCUQV-UHFFFAOYSA-N
MW374.53 g/mol
LogP5.57
Rot. Bonds4

About tert-butyl-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethylideneamino]-oxidosulfanium

tert-butyl-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethylideneamino]-oxidosulfanium (PubChem CID 174048964) has the molecular formula C21H27FN2OS and a molecular weight of 374.53 g/mol. Its IUPAC name is tert-butyl-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethylideneamino]-oxidosulfanium
PubChem CID174048964
Molecular FormulaC21H27FN2OS
Molecular Weight374.53 g/mol
Exact Mass374.18
IUPAC Nametert-butyl-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethylideneamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N=CCC1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C21H27FN2OS/c1-21(2,3)26(25)24-13-10-15-4-6-16(7-5-15)18-11-12-23-20-9-8-17(22)14-19(18)20/h8-9,11-16H,4-7,10H2,1-3H3
InChIKeySCQSMWMOXLCUQV-UHFFFAOYSA-N
XLogP5.57
TPSA48.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethane;[4-(6-fluoroquinolin-4-yl)cyclohexyl]methanamine
CID 142561485
(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-amine;hydrochloride
CID 168891038
1-tert-butyl-2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]hydrazine
CID 175080471
4-(4-cyclopropylcyclohexyl)-6-fluoroquinoline
CID 154996564
(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-amine
CID 168891034
6-fluoro-4-[4-(2-isocyanatoethyl)cyclohexyl]quinoline
CID 134284395
N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]formamide
CID 142279689
4-[4-(2-tert-butylcyclopropyl)cyclohexyl]-6-fluoroquinoline
CID 175384912
2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-5-methyl-1,3-oxazole
CID 134305867
4-[4-[(6-chloro-3-methoxyindazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline
CID 152706247
6-fluoro-4-[4-[(6-propan-2-yl-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline
CID 138664200
2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-1H-benzo[f]benzimidazole
CID 138664532

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethylideneamino]-oxidosulfanium (CID 174048964) is tert-butyl-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethylideneamino]-oxidosulfanium is CC(C)(C)[S+]([O-])N=CCC1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of tert-butyl-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethylideneamino]-oxidosulfanium?
The InChIKey is SCQSMWMOXLCUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2OS/c1-21(2,3)26(25)24-13-10-15-4-6-16(7-5-15)18-11-12-23-20-9-8-17(22)14-19(18)20/h8-9,11-16H,4-7,10H2,1-3H3.
What are the key properties of tert-butyl-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethylideneamino]-oxidosulfanium?
tert-butyl-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethylideneamino]-oxidosulfanium has a molecular weight of 374.53 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethylideneamino]-oxidosulfanium is sourced from PubChem (CID 174048964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).