N-(3-chloro-4-fluorophenyl)-N-methyl-1H-imidazo[4,5-b]pyridine-7-carbothioamide

C14H10ClFN4S — CID 122686940

IUPACN-(3-chloro-4-fluorophenyl)-N-methyl-1H-imidazo[4,5-b]pyridine-7-carbothioamide
SMILESCN(C(=S)c1ccnc2nc[nH]c12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H10ClFN4S/c1-20(8-2-3-11(16)10(15)6-8)14(21)9-4-5-17-13-12(9)18-7-19-13/h2-7H,1H3,(H,17,18,19)
InChIKeyUXECPIZOXKQPQD-UHFFFAOYSA-N
MW320.78 g/mol
LogP3.56
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-N-methyl-1H-imidazo[4,5-b]pyridine-7-carbothioamide

N-(3-chloro-4-fluorophenyl)-N-methyl-1H-imidazo[4,5-b]pyridine-7-carbothioamide (PubChem CID 122686940) has the molecular formula C14H10ClFN4S and a molecular weight of 320.78 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-methyl-1H-imidazo[4,5-b]pyridine-7-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-N-methyl-1H-imidazo[4,5-b]pyridine-7-carbothioamide
PubChem CID122686940
Molecular FormulaC14H10ClFN4S
Molecular Weight320.78 g/mol
Exact Mass320.03
IUPAC NameN-(3-chloro-4-fluorophenyl)-N-methyl-1H-imidazo[4,5-b]pyridine-7-carbothioamide
SMILESCN(C(=S)c1ccnc2nc[nH]c12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H10ClFN4S/c1-20(8-2-3-11(16)10(15)6-8)14(21)9-4-5-17-13-12(9)18-7-19-13/h2-7H,1H3,(H,17,18,19)
InChIKeyUXECPIZOXKQPQD-UHFFFAOYSA-N
XLogP3.56
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-1H-imidazo[4,5-b]pyridine
CID 119084499
N-(3-but-1-ynyl-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704437
N-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 115190199
[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
CID 122704305
N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)-7H-purin-6-amine
CID 167742916
N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[hydroxy(phenyl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704493
N'-(4-fluoro-3-prop-1-ynylphenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097724
N-(3-chloro-4-fluorophenyl)-2-[3-[cyclopropyl(methyl)amino]propylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704611
N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(1H-imidazol-5-ylmethylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704350
N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(pyrrolidin-1-ylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 139503041
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 122687083
2-chloro-N-(3-chloro-4-fluorophenyl)-7H-purin-6-amine
CID 113442631

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N-methyl-1H-imidazo[4,5-b]pyridine-7-carbothioamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-N-methyl-1H-imidazo[4,5-b]pyridine-7-carbothioamide (CID 122686940) is N-(3-chloro-4-fluorophenyl)-N-methyl-1H-imidazo[4,5-b]pyridine-7-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N-methyl-1H-imidazo[4,5-b]pyridine-7-carbothioamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N-methyl-1H-imidazo[4,5-b]pyridine-7-carbothioamide is CN(C(=S)c1ccnc2nc[nH]c12)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N-methyl-1H-imidazo[4,5-b]pyridine-7-carbothioamide?
The InChIKey is UXECPIZOXKQPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN4S/c1-20(8-2-3-11(16)10(15)6-8)14(21)9-4-5-17-13-12(9)18-7-19-13/h2-7H,1H3,(H,17,18,19).
What are the key properties of N-(3-chloro-4-fluorophenyl)-N-methyl-1H-imidazo[4,5-b]pyridine-7-carbothioamide?
N-(3-chloro-4-fluorophenyl)-N-methyl-1H-imidazo[4,5-b]pyridine-7-carbothioamide has a molecular weight of 320.78 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-N-methyl-1H-imidazo[4,5-b]pyridine-7-carbothioamide is sourced from PubChem (CID 122686940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).