(2Z)-2-[[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide

C27H38N4O3S — CID 19876069

IUPAC(2Z)-2-[[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cccnc2)CCCC/C1=N/OCc1ccc(OCC(O)CNC(C)(C)C)cc1
InChIInChI=1S/C27H38N4O3S/c1-26(2,3)30-17-22(32)19-33-23-12-10-20(11-13-23)18-34-31-24-9-5-6-14-27(24,25(35)28-4)21-8-7-15-29-16-21/h7-8,10-13,15-16,22,30,32H,5-6,9,14,17-19H2,1-4H3,(H,28,35)/b31-24-
InChIKeyOFZPAPXNERQVPC-QLTSDVKISA-N
MW498.69 g/mol
LogP4.14
Rot. Bonds10

About (2Z)-2-[[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide

(2Z)-2-[[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide (PubChem CID 19876069) has the molecular formula C27H38N4O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is (2Z)-2-[[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name(2Z)-2-[[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
PubChem CID19876069
Molecular FormulaC27H38N4O3S
Molecular Weight498.69 g/mol
Exact Mass498.27
IUPAC Name(2Z)-2-[[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cccnc2)CCCC/C1=N/OCc1ccc(OCC(O)CNC(C)(C)C)cc1
InChIInChI=1S/C27H38N4O3S/c1-26(2,3)30-17-22(32)19-33-23-12-10-20(11-13-23)18-34-31-24-9-5-6-14-27(24,25(35)28-4)21-8-7-15-29-16-21/h7-8,10-13,15-16,22,30,32H,5-6,9,14,17-19H2,1-4H3,(H,28,35)/b31-24-
InChIKeyOFZPAPXNERQVPC-QLTSDVKISA-N
XLogP4.14
TPSA88.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-[(4-cyanophenyl)methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 54373216
(2Z)-2-[2-(dimethylamino)ethoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 19876108
(2E)-2-[(2E)-2-[(4-fluorophenyl)methoxyimino]ethylidene]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 10340768
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
1-[2-(2-phenoxyethylidene)-1-pyridin-3-ylcyclohexyl]propane-1,2-dithione
CID 54110171
1-(tert-butylamino)-3-[(E)-pyridin-3-ylmethylideneamino]oxypropan-2-ol
CID 10848361
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
1-(tert-butylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 115475984
benzyl 5-[3-(tert-butylamino)-2-hydroxypropoxy]pyridine-2-carboxylate
CID 15574706
1-(tert-butylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 2769824

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The IUPAC name of (2Z)-2-[[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide (CID 19876069) is (2Z)-2-[[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide.
What is the SMILES notation for (2Z)-2-[[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The canonical SMILES for (2Z)-2-[[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide is CNC(=S)C1(c2cccnc2)CCCC/C1=N/OCc1ccc(OCC(O)CNC(C)(C)C)cc1.
What is the InChIKey of (2Z)-2-[[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The InChIKey is OFZPAPXNERQVPC-QLTSDVKISA-N. The full InChI is InChI=1S/C27H38N4O3S/c1-26(2,3)30-17-22(32)19-33-23-12-10-20(11-13-23)18-34-31-24-9-5-6-14-27(24,25(35)28-4)21-8-7-15-29-16-21/h7-8,10-13,15-16,22,30,32H,5-6,9,14,17-19H2,1-4H3,(H,28,35)/b31-24-.
What are the key properties of (2Z)-2-[[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
(2Z)-2-[[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide has a molecular weight of 498.69 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide is sourced from PubChem (CID 19876069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).