4-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbothioamide

C13H10BrClN2OS — CID 63880550

IUPAC4-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(COc2ccc(Cl)cc2Br)ccn1
InChIInChI=1S/C13H10BrClN2OS/c14-10-6-9(15)1-2-12(10)18-7-8-3-4-17-11(5-8)13(16)19/h1-6H,7H2,(H2,16,19)
InChIKeyGLMRBSLSPZLMNK-UHFFFAOYSA-N
MW357.66 g/mol
LogP3.71
Rot. Bonds4

About 4-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbothioamide

4-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbothioamide (PubChem CID 63880550) has the molecular formula C13H10BrClN2OS and a molecular weight of 357.66 g/mol. Its IUPAC name is 4-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbothioamide
PubChem CID63880550
Molecular FormulaC13H10BrClN2OS
Molecular Weight357.66 g/mol
Exact Mass355.94
IUPAC Name4-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(COc2ccc(Cl)cc2Br)ccn1
InChIInChI=1S/C13H10BrClN2OS/c14-10-6-9(15)1-2-12(10)18-7-8-3-4-17-11(5-8)13(16)19/h1-6H,7H2,(H2,16,19)
InChIKeyGLMRBSLSPZLMNK-UHFFFAOYSA-N
XLogP3.71
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.66
LogP ≤ 53.71
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

4-[(2-bromo-4-fluorophenoxy)methyl]pyridine-2-carbothioamide
CID 63881141
4-(2-bromo-4-chlorophenoxy)pyridine-2-carbothioamide
CID 62924720
4-[(2-chloro-5-methylphenoxy)methyl]pyridine-2-carbothioamide
CID 63883293
4-[(2,4-dichlorophenoxy)methyl]pyridine-2-carboxylic acid
CID 63884780
5-[(2-bromo-4-chlorophenoxy)methyl]-2-chloroaniline
CID 43349955
5-chloro-2-[(3,4-dichlorophenyl)methoxy]benzenecarbothioamide
CID 20991923
4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide
CID 102981850
4-[(2-bromo-4-methoxyphenoxy)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136869301
4-(quinolin-5-yloxymethyl)pyridine-2-carbothioamide
CID 103044812
[4-[(2,5-dichlorophenoxy)methyl]-2-pyridinyl]methanamine
CID 63881091
3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide
CID 62683633
4-[(4-chloro-2-methylphenoxy)methyl]pyridine-2-carboxylic acid
CID 63885169

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbothioamide (CID 63880550) is 4-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbothioamide is NC(=S)c1cc(COc2ccc(Cl)cc2Br)ccn1.
What is the InChIKey of 4-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbothioamide?
The InChIKey is GLMRBSLSPZLMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2OS/c14-10-6-9(15)1-2-12(10)18-7-8-3-4-17-11(5-8)13(16)19/h1-6H,7H2,(H2,16,19).
What are the key properties of 4-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbothioamide?
4-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbothioamide has a molecular weight of 357.66 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63880550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).