(Z)-3-(4-butan-2-ylphenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

C20H25N2OS+ — CID 135941728

IUPAC(Z)-3-(4-butan-2-ylphenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCCNC(=S)/C(=C(/O)c1ccc(C(C)CC)cc1)[n+]1ccccc1
InChIInChI=1S/C20H24N2OS/c1-4-15(3)16-9-11-17(12-10-16)19(23)18(20(24)21-5-2)22-13-7-6-8-14-22/h6-15H,4-5H2,1-3H3,(H-,21,23,24)/p+1
InChIKeyQQTRPMGPPYQZDU-UHFFFAOYSA-O
MW341.50 g/mol
LogP4.31
Rot. Bonds6

About (Z)-3-(4-butan-2-ylphenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

(Z)-3-(4-butan-2-ylphenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135941728) has the molecular formula C20H25N2OS+ and a molecular weight of 341.50 g/mol. Its IUPAC name is (Z)-3-(4-butan-2-ylphenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-(4-butan-2-ylphenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135941728
Molecular FormulaC20H25N2OS+
Molecular Weight341.50 g/mol
Exact Mass341.17
IUPAC Name(Z)-3-(4-butan-2-ylphenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCCNC(=S)/C(=C(/O)c1ccc(C(C)CC)cc1)[n+]1ccccc1
InChIInChI=1S/C20H24N2OS/c1-4-15(3)16-9-11-17(12-10-16)19(23)18(20(24)21-5-2)22-13-7-6-8-14-22/h6-15H,4-5H2,1-3H3,(H-,21,23,24)/p+1
InChIKeyQQTRPMGPPYQZDU-UHFFFAOYSA-O
XLogP4.31
TPSA36.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135463377
(2R)-3-[4-[(2R)-butan-2-yl]phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 7959879
3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 4163826
1-(4-butan-2-ylphenyl)-2-phenylethane-1,2-dithione
CID 18994097
(Z)-N-(4-chlorophenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135881420
(E)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135982805
4-benzamido-N-(4-butan-2-ylphenyl)benzamide
CID 17153198
(Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
CID 135984228
(E)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135442821
1-buta-1,3-dien-2-yl-4-butan-2-ylbenzene
CID 147431279
2-amino-1-(4-butan-2-ylphenyl)propan-1-one
CID 82048669
4-butan-2-ylbenzohydrazide
CID 83386529

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-butan-2-ylphenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of (Z)-3-(4-butan-2-ylphenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135941728) is (Z)-3-(4-butan-2-ylphenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for (Z)-3-(4-butan-2-ylphenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for (Z)-3-(4-butan-2-ylphenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is CCNC(=S)/C(=C(/O)c1ccc(C(C)CC)cc1)[n+]1ccccc1.
What is the InChIKey of (Z)-3-(4-butan-2-ylphenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is QQTRPMGPPYQZDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2OS/c1-4-15(3)16-9-11-17(12-10-16)19(23)18(20(24)21-5-2)22-13-7-6-8-14-22/h6-15H,4-5H2,1-3H3,(H-,21,23,24)/p+1.
What are the key properties of (Z)-3-(4-butan-2-ylphenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
(Z)-3-(4-butan-2-ylphenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 341.50 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-butan-2-ylphenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135941728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).