2-[(4-bromophenyl)methylsulfanyl]pyridine-4-carbothioamide

C13H11BrN2S2 — CID 3002199

IUPAC2-[(4-bromophenyl)methylsulfanyl]pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(SCc2ccc(Br)cc2)c1
InChIInChI=1S/C13H11BrN2S2/c14-11-3-1-9(2-4-11)8-18-12-7-10(13(15)17)5-6-16-12/h1-7H,8H2,(H2,15,17)
InChIKeyRWURDTMPGKTPIL-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.77
Rot. Bonds4

About 2-[(4-bromophenyl)methylsulfanyl]pyridine-4-carbothioamide

2-[(4-bromophenyl)methylsulfanyl]pyridine-4-carbothioamide (PubChem CID 3002199) has the molecular formula C13H11BrN2S2 and a molecular weight of 339.28 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]pyridine-4-carbothioamide
PubChem CID3002199
Molecular FormulaC13H11BrN2S2
Molecular Weight339.28 g/mol
Exact Mass337.95
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(SCc2ccc(Br)cc2)c1
InChIInChI=1S/C13H11BrN2S2/c14-11-3-1-9(2-4-11)8-18-12-7-10(13(15)17)5-6-16-12/h1-7H,8H2,(H2,15,17)
InChIKeyRWURDTMPGKTPIL-UHFFFAOYSA-N
XLogP3.77
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.77
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

2-(2-cyanoethylsulfanyl)pyridine-4-carbothioamide
CID 3002238
2-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxypyridine-4-carboximidamide
CID 136981715
2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300099
2-[(4-bromophenyl)methylsulfanyl]pyrimidine
CID 19727890
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61301260
2-(4-bromo-2-fluorophenoxy)pyridine-4-carbothioamide
CID 43123431
2-(4-bromo-2-chlorophenoxy)pyridine-4-carbothioamide
CID 28893016
3-[(4-bromophenyl)methylsulfanyl]pyrazin-2-amine
CID 106678727
2-[(4-ethylphenyl)methylamino]pyridine-4-carbothioamide
CID 106899895
4-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carbothioamide
CID 3003010
4-[(4-bromophenyl)methylsulfanyl]benzamide
CID 101354416
2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid
CID 61301082

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]pyridine-4-carbothioamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]pyridine-4-carbothioamide (CID 3002199) is 2-[(4-bromophenyl)methylsulfanyl]pyridine-4-carbothioamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]pyridine-4-carbothioamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]pyridine-4-carbothioamide is NC(=S)c1ccnc(SCc2ccc(Br)cc2)c1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]pyridine-4-carbothioamide?
The InChIKey is RWURDTMPGKTPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2S2/c14-11-3-1-9(2-4-11)8-18-12-7-10(13(15)17)5-6-16-12/h1-7H,8H2,(H2,15,17).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]pyridine-4-carbothioamide?
2-[(4-bromophenyl)methylsulfanyl]pyridine-4-carbothioamide has a molecular weight of 339.28 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]pyridine-4-carbothioamide is sourced from PubChem (CID 3002199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).