(2Z)-2-[2-(dimethylamino)ethoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide

C17H26N4OS — CID 19876108

IUPAC(2Z)-2-[2-(dimethylamino)ethoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cccnc2)CCCC/C1=N/OCCN(C)C
InChIInChI=1S/C17H26N4OS/c1-18-16(23)17(14-7-6-10-19-13-14)9-5-4-8-15(17)20-22-12-11-21(2)3/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3,(H,18,23)/b20-15-
InChIKeyHHOLTICZJZTVAR-HKWRFOASSA-N
MW334.49 g/mol
LogP2.37
Rot. Bonds6

About (2Z)-2-[2-(dimethylamino)ethoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide

(2Z)-2-[2-(dimethylamino)ethoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide (PubChem CID 19876108) has the molecular formula C17H26N4OS and a molecular weight of 334.49 g/mol. Its IUPAC name is (2Z)-2-[2-(dimethylamino)ethoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name(2Z)-2-[2-(dimethylamino)ethoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
PubChem CID19876108
Molecular FormulaC17H26N4OS
Molecular Weight334.49 g/mol
Exact Mass334.18
IUPAC Name(2Z)-2-[2-(dimethylamino)ethoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cccnc2)CCCC/C1=N/OCCN(C)C
InChIInChI=1S/C17H26N4OS/c1-18-16(23)17(14-7-6-10-19-13-14)9-5-4-8-15(17)20-22-12-11-21(2)3/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3,(H,18,23)/b20-15-
InChIKeyHHOLTICZJZTVAR-HKWRFOASSA-N
XLogP2.37
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-(dimethylamino)ethoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The IUPAC name of (2Z)-2-[2-(dimethylamino)ethoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide (CID 19876108) is (2Z)-2-[2-(dimethylamino)ethoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide.
What is the SMILES notation for (2Z)-2-[2-(dimethylamino)ethoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The canonical SMILES for (2Z)-2-[2-(dimethylamino)ethoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide is CNC(=S)C1(c2cccnc2)CCCC/C1=N/OCCN(C)C.
What is the InChIKey of (2Z)-2-[2-(dimethylamino)ethoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The InChIKey is HHOLTICZJZTVAR-HKWRFOASSA-N. The full InChI is InChI=1S/C17H26N4OS/c1-18-16(23)17(14-7-6-10-19-13-14)9-5-4-8-15(17)20-22-12-11-21(2)3/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3,(H,18,23)/b20-15-.
What are the key properties of (2Z)-2-[2-(dimethylamino)ethoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
(2Z)-2-[2-(dimethylamino)ethoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide has a molecular weight of 334.49 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-(dimethylamino)ethoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide is sourced from PubChem (CID 19876108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).