4-chloro-N-(4-chlorophenyl)-5-methanimidoyl-6-(thian-4-ylamino)pyridine-3-carboxamide

C18H18Cl2N4OS — CID 145131031

IUPAC4-chloro-N-(4-chlorophenyl)-5-methanimidoyl-6-(thian-4-ylamino)pyridine-3-carboxamide
SMILES[H]/N=C/c1c(NC2CCSCC2)ncc(C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C18H18Cl2N4OS/c19-11-1-3-12(4-2-11)24-18(25)15-10-22-17(14(9-21)16(15)20)23-13-5-7-26-8-6-13/h1-4,9-10,13,21H,5-8H2,(H,22,23)(H,24,25)/b21-9+
InChIKeyQWSDZZAYLHFMLR-ZVBGSRNCSA-N
MW409.34 g/mol
LogP4.95
Rot. Bonds5

About 4-chloro-N-(4-chlorophenyl)-5-methanimidoyl-6-(thian-4-ylamino)pyridine-3-carboxamide

4-chloro-N-(4-chlorophenyl)-5-methanimidoyl-6-(thian-4-ylamino)pyridine-3-carboxamide (PubChem CID 145131031) has the molecular formula C18H18Cl2N4OS and a molecular weight of 409.34 g/mol. Its IUPAC name is 4-chloro-N-(4-chlorophenyl)-5-methanimidoyl-6-(thian-4-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(4-chlorophenyl)-5-methanimidoyl-6-(thian-4-ylamino)pyridine-3-carboxamide
PubChem CID145131031
Molecular FormulaC18H18Cl2N4OS
Molecular Weight409.34 g/mol
Exact Mass408.06
IUPAC Name4-chloro-N-(4-chlorophenyl)-5-methanimidoyl-6-(thian-4-ylamino)pyridine-3-carboxamide
SMILES[H]/N=C/c1c(NC2CCSCC2)ncc(C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C18H18Cl2N4OS/c19-11-1-3-12(4-2-11)24-18(25)15-10-22-17(14(9-21)16(15)20)23-13-5-7-26-8-6-13/h1-4,9-10,13,21H,5-8H2,(H,22,23)(H,24,25)/b21-9+
InChIKeyQWSDZZAYLHFMLR-ZVBGSRNCSA-N
XLogP4.95
TPSA77.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(4-chlorophenyl)-5-ethanimidoyl-6-(piperidin-4-ylamino)pyridine-3-carboxamide
CID 145131051
N-(4-chlorophenyl)-5-ethanimidoyl-4-methoxy-6-[(1-methylpiperidin-4-yl)amino]pyridine-3-carboxamide;ethane
CID 145131079
4-chloro-5-ethanimidoyl-6-[(1-propan-2-ylpiperidin-4-yl)amino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 145131064
5-anilino-N-(4-chlorophenyl)-4-methanimidoyl-3-methoxypyridine-2-carboxamide
CID 145131030
N-(4-chlorophenyl)-6-(cyclopentylamino)pyridazine-3-carboxamide
CID 109112186
4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(thian-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122458169
4-chloro-N-(4-chlorophenyl)-5-ethanimidoyl-6-[[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]amino]pyridine-3-carboxamide
CID 145131118
4-chloro-N-(4-chlorophenyl)-5-ethanimidoyl-6-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 145130837
1-(4-chlorophenyl)-3-cyclododecylurea
CID 19165021
4-N-(4-chlorophenyl)-1-N-cyclopentylbenzene-1,4-dicarboxamide
CID 109044491
ethyl 4-chloro-5-methanimidoyl-6-(methylamino)pyridine-3-carboxylate
CID 145130777
1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamoylamino]cyclohexyl]urea
CID 11026212

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-chlorophenyl)-5-methanimidoyl-6-(thian-4-ylamino)pyridine-3-carboxamide?
The IUPAC name of 4-chloro-N-(4-chlorophenyl)-5-methanimidoyl-6-(thian-4-ylamino)pyridine-3-carboxamide (CID 145131031) is 4-chloro-N-(4-chlorophenyl)-5-methanimidoyl-6-(thian-4-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 4-chloro-N-(4-chlorophenyl)-5-methanimidoyl-6-(thian-4-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 4-chloro-N-(4-chlorophenyl)-5-methanimidoyl-6-(thian-4-ylamino)pyridine-3-carboxamide is [H]/N=C/c1c(NC2CCSCC2)ncc(C(=O)Nc2ccc(Cl)cc2)c1Cl.
What is the InChIKey of 4-chloro-N-(4-chlorophenyl)-5-methanimidoyl-6-(thian-4-ylamino)pyridine-3-carboxamide?
The InChIKey is QWSDZZAYLHFMLR-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H18Cl2N4OS/c19-11-1-3-12(4-2-11)24-18(25)15-10-22-17(14(9-21)16(15)20)23-13-5-7-26-8-6-13/h1-4,9-10,13,21H,5-8H2,(H,22,23)(H,24,25)/b21-9+.
What are the key properties of 4-chloro-N-(4-chlorophenyl)-5-methanimidoyl-6-(thian-4-ylamino)pyridine-3-carboxamide?
4-chloro-N-(4-chlorophenyl)-5-methanimidoyl-6-(thian-4-ylamino)pyridine-3-carboxamide has a molecular weight of 409.34 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-chlorophenyl)-5-methanimidoyl-6-(thian-4-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 145131031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).