N-methyl-2-phenylmethoxyimino-1-quinolin-3-ylcyclohexane-1-carbothioamide

C24H25N3OS — CID 54491759

IUPACN-methyl-2-phenylmethoxyimino-1-quinolin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cnc3ccccc3c2)CCCCC1=NOCc1ccccc1
InChIInChI=1S/C24H25N3OS/c1-25-23(29)24(20-15-19-11-5-6-12-21(19)26-16-20)14-8-7-13-22(24)27-28-17-18-9-3-2-4-10-18/h2-6,9-12,15-16H,7-8,13-14,17H2,1H3,(H,25,29)
InChIKeyXWFQNHSGAKCBCD-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.17
Rot. Bonds5

About N-methyl-2-phenylmethoxyimino-1-quinolin-3-ylcyclohexane-1-carbothioamide

N-methyl-2-phenylmethoxyimino-1-quinolin-3-ylcyclohexane-1-carbothioamide (PubChem CID 54491759) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is N-methyl-2-phenylmethoxyimino-1-quinolin-3-ylcyclohexane-1-carbothioamide.

Molecular Properties

Compound NameN-methyl-2-phenylmethoxyimino-1-quinolin-3-ylcyclohexane-1-carbothioamide
PubChem CID54491759
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC NameN-methyl-2-phenylmethoxyimino-1-quinolin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cnc3ccccc3c2)CCCCC1=NOCc1ccccc1
InChIInChI=1S/C24H25N3OS/c1-25-23(29)24(20-15-19-11-5-6-12-21(19)26-16-20)14-8-7-13-22(24)27-28-17-18-9-3-2-4-10-18/h2-6,9-12,15-16H,7-8,13-14,17H2,1H3,(H,25,29)
InChIKeyXWFQNHSGAKCBCD-UHFFFAOYSA-N
XLogP5.17
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-(naphthalen-2-ylmethoxyimino)-1-quinolin-3-ylcyclohexane-1-carbothioamide
CID 54080544
(2Z)-2-hydroxyimino-N-methyl-1-quinolin-3-ylcyclohexane-1-carbothioamide
CID 19876073
(2E)-1-(3,4-dichlorophenyl)-N-methyl-2-phenylmethoxyiminocyclohexane-1-carbothioamide
CID 18649766
(2E)-2-methoxyimino-N-methyl-1-phenylcyclohexane-1-carbothioamide
CID 18649768
N-methyl-2-(prop-2-enoxyamino)-1-quinolin-3-ylcyclohex-2-ene-1-carbothioamide
CID 57164222
(2Z)-2-[2-(dimethylamino)ethoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 19876108
[(1R,2S)-2-(methylcarbamothioyl)-2-quinolin-3-ylcyclohexyl] benzoate
CID 22847527
1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diimine
CID 123594616
(2E)-1-(2-chlorophenyl)-N-methyl-2-phenylmethoxyiminocyclohexan-1-amine
CID 140649030
(2E)-2-[(2E)-2-[(4-fluorophenyl)methoxyimino]ethylidene]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 10340768
cis-(1R,2S)-2-methoxy-1-quinolin-3-ylcyclohexan-1-ol
CID 67826676
2-tert-butyl-1-quinolin-3-ylcyclohexan-1-ol
CID 60925074

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-phenylmethoxyimino-1-quinolin-3-ylcyclohexane-1-carbothioamide?
The IUPAC name of N-methyl-2-phenylmethoxyimino-1-quinolin-3-ylcyclohexane-1-carbothioamide (CID 54491759) is N-methyl-2-phenylmethoxyimino-1-quinolin-3-ylcyclohexane-1-carbothioamide.
What is the SMILES notation for N-methyl-2-phenylmethoxyimino-1-quinolin-3-ylcyclohexane-1-carbothioamide?
The canonical SMILES for N-methyl-2-phenylmethoxyimino-1-quinolin-3-ylcyclohexane-1-carbothioamide is CNC(=S)C1(c2cnc3ccccc3c2)CCCCC1=NOCc1ccccc1.
What is the InChIKey of N-methyl-2-phenylmethoxyimino-1-quinolin-3-ylcyclohexane-1-carbothioamide?
The InChIKey is XWFQNHSGAKCBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c1-25-23(29)24(20-15-19-11-5-6-12-21(19)26-16-20)14-8-7-13-22(24)27-28-17-18-9-3-2-4-10-18/h2-6,9-12,15-16H,7-8,13-14,17H2,1H3,(H,25,29).
What are the key properties of N-methyl-2-phenylmethoxyimino-1-quinolin-3-ylcyclohexane-1-carbothioamide?
N-methyl-2-phenylmethoxyimino-1-quinolin-3-ylcyclohexane-1-carbothioamide has a molecular weight of 403.55 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-phenylmethoxyimino-1-quinolin-3-ylcyclohexane-1-carbothioamide is sourced from PubChem (CID 54491759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).