(2Z)-2-hydroxyimino-N-methyl-1-quinolin-3-ylcyclohexane-1-carbothioamide

C17H19N3OS — CID 19876073

IUPAC(2Z)-2-hydroxyimino-N-methyl-1-quinolin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cnc3ccccc3c2)CCCC/C1=N/O
InChIInChI=1S/C17H19N3OS/c1-18-16(22)17(9-5-4-8-15(17)20-21)13-10-12-6-2-3-7-14(12)19-11-13/h2-3,6-7,10-11,21H,4-5,8-9H2,1H3,(H,18,22)/b20-15-
InChIKeyRPNMWGXJSCTRQM-HKWRFOASSA-N
MW313.43 g/mol
LogP3.42
Rot. Bonds2

About (2Z)-2-hydroxyimino-N-methyl-1-quinolin-3-ylcyclohexane-1-carbothioamide

(2Z)-2-hydroxyimino-N-methyl-1-quinolin-3-ylcyclohexane-1-carbothioamide (PubChem CID 19876073) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is (2Z)-2-hydroxyimino-N-methyl-1-quinolin-3-ylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name(2Z)-2-hydroxyimino-N-methyl-1-quinolin-3-ylcyclohexane-1-carbothioamide
PubChem CID19876073
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name(2Z)-2-hydroxyimino-N-methyl-1-quinolin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cnc3ccccc3c2)CCCC/C1=N/O
InChIInChI=1S/C17H19N3OS/c1-18-16(22)17(9-5-4-8-15(17)20-21)13-10-12-6-2-3-7-14(12)19-11-13/h2-3,6-7,10-11,21H,4-5,8-9H2,1H3,(H,18,22)/b20-15-
InChIKeyRPNMWGXJSCTRQM-HKWRFOASSA-N
XLogP3.42
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-hydroxyimino-N-methyl-1-quinolin-3-ylcyclohexane-1-carbothioamide?
The IUPAC name of (2Z)-2-hydroxyimino-N-methyl-1-quinolin-3-ylcyclohexane-1-carbothioamide (CID 19876073) is (2Z)-2-hydroxyimino-N-methyl-1-quinolin-3-ylcyclohexane-1-carbothioamide.
What is the SMILES notation for (2Z)-2-hydroxyimino-N-methyl-1-quinolin-3-ylcyclohexane-1-carbothioamide?
The canonical SMILES for (2Z)-2-hydroxyimino-N-methyl-1-quinolin-3-ylcyclohexane-1-carbothioamide is CNC(=S)C1(c2cnc3ccccc3c2)CCCC/C1=N/O.
What is the InChIKey of (2Z)-2-hydroxyimino-N-methyl-1-quinolin-3-ylcyclohexane-1-carbothioamide?
The InChIKey is RPNMWGXJSCTRQM-HKWRFOASSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-18-16(22)17(9-5-4-8-15(17)20-21)13-10-12-6-2-3-7-14(12)19-11-13/h2-3,6-7,10-11,21H,4-5,8-9H2,1H3,(H,18,22)/b20-15-.
What are the key properties of (2Z)-2-hydroxyimino-N-methyl-1-quinolin-3-ylcyclohexane-1-carbothioamide?
(2Z)-2-hydroxyimino-N-methyl-1-quinolin-3-ylcyclohexane-1-carbothioamide has a molecular weight of 313.43 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-hydroxyimino-N-methyl-1-quinolin-3-ylcyclohexane-1-carbothioamide is sourced from PubChem (CID 19876073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).