N-(3-chloro-2-methylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide

C19H16ClN2OS2+ — CID 135849479

IUPACN-(3-chloro-2-methylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
SMILESCc1c(Cl)cccc1NC(=S)C(=C(O)c1cccs1)[n+]1ccccc1
InChIInChI=1S/C19H15ClN2OS2/c1-13-14(20)7-5-8-15(13)21-19(24)17(22-10-3-2-4-11-22)18(23)16-9-6-12-25-16/h2-12H,1H3,(H-,21,23,24)/p+1
InChIKeyDNFZYUWECCSGKS-UHFFFAOYSA-O
MW387.94 g/mol
LogP5.32
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide

N-(3-chloro-2-methylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide (PubChem CID 135849479) has the molecular formula C19H16ClN2OS2+ and a molecular weight of 387.94 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
PubChem CID135849479
Molecular FormulaC19H16ClN2OS2+
Molecular Weight387.94 g/mol
Exact Mass387.04
IUPAC NameN-(3-chloro-2-methylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
SMILESCc1c(Cl)cccc1NC(=S)C(=C(O)c1cccs1)[n+]1ccccc1
InChIInChI=1S/C19H15ClN2OS2/c1-13-14(20)7-5-8-15(13)21-19(24)17(22-10-3-2-4-11-22)18(23)16-9-6-12-25-16/h2-12H,1H3,(H-,21,23,24)/p+1
InChIKeyDNFZYUWECCSGKS-UHFFFAOYSA-O
XLogP5.32
TPSA36.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.94
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135887955
(E)-N-(3-chloro-2-methylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135982941
3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135561985
3-(3-chloro-2-methylanilino)-1-(4-fluorophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 7973777
N-[(3-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 739014
N-(3-chloro-2-methylphenyl)-2-oxo-2-thiophen-2-ylacetamide
CID 94288943
3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide
CID 135761399
(Z)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide
CID 135884150
N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-thiophen-2-ylprop-2-enethioamide
CID 135761531
2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide
CID 135443808
3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 8715276
3-(3,4-dichlorophenyl)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135498639

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide (CID 135849479) is N-(3-chloro-2-methylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide is Cc1c(Cl)cccc1NC(=S)C(=C(O)c1cccs1)[n+]1ccccc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide?
The InChIKey is DNFZYUWECCSGKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15ClN2OS2/c1-13-14(20)7-5-8-15(13)21-19(24)17(22-10-3-2-4-11-22)18(23)16-9-6-12-25-16/h2-12H,1H3,(H-,21,23,24)/p+1.
What are the key properties of N-(3-chloro-2-methylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide?
N-(3-chloro-2-methylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide has a molecular weight of 387.94 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide is sourced from PubChem (CID 135849479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).