2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide

C15H15BrFN3S — CID 107535317

IUPAC2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide
SMILESCCc1cccnc1CNc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C15H15BrFN3S/c1-2-9-4-3-7-19-12(9)8-20-11-6-5-10(15(18)21)13(16)14(11)17/h3-7,20H,2,8H2,1H3,(H2,18,21)
InChIKeyQARQSAKGUQLBET-UHFFFAOYSA-N
MW368.28 g/mol
LogP3.79
Rot. Bonds5

About 2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide

2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide (PubChem CID 107535317) has the molecular formula C15H15BrFN3S and a molecular weight of 368.28 g/mol. Its IUPAC name is 2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide
PubChem CID107535317
Molecular FormulaC15H15BrFN3S
Molecular Weight368.28 g/mol
Exact Mass367.02
IUPAC Name2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide
SMILESCCc1cccnc1CNc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C15H15BrFN3S/c1-2-9-4-3-7-19-12(9)8-20-11-6-5-10(15(18)21)13(16)14(11)17/h3-7,20H,2,8H2,1H3,(H2,18,21)
InChIKeyQARQSAKGUQLBET-UHFFFAOYSA-N
XLogP3.79
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide
CID 106010367
2-amino-5-[(3-ethyl-2-pyridinyl)methylamino]-4-fluorobenzamide
CID 82729877
4-bromo-2-[(3-ethyl-2-pyridinyl)methylamino]benzoic acid
CID 114907475
2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide
CID 107534872
2-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)aniline
CID 82736346
2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
CID 107535324
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide
CID 107535302
2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 107534862
6-N-[(3-ethyl-2-pyridinyl)methyl]quinoline-5,6-diamine
CID 82733268
2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide
CID 106339106

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide (CID 107535317) is 2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide is CCc1cccnc1CNc1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide?
The InChIKey is QARQSAKGUQLBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFN3S/c1-2-9-4-3-7-19-12(9)8-20-11-6-5-10(15(18)21)13(16)14(11)17/h3-7,20H,2,8H2,1H3,(H2,18,21).
What are the key properties of 2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide?
2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide has a molecular weight of 368.28 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107535317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).