2-bromo-6-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide

C13H15BrN4S — CID 107463322

IUPAC2-bromo-6-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide
SMILESCCc1nn(C)cc1Nc1cccc(Br)c1C(N)=S
InChIInChI=1S/C13H15BrN4S/c1-3-9-11(7-18(2)17-9)16-10-6-4-5-8(14)12(10)13(15)19/h4-7,16H,3H2,1-2H3,(H2,15,19)
InChIKeyPUEAUPNOYCLYQF-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.12
Rot. Bonds4

About 2-bromo-6-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide

2-bromo-6-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide (PubChem CID 107463322) has the molecular formula C13H15BrN4S and a molecular weight of 339.26 g/mol. Its IUPAC name is 2-bromo-6-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide
PubChem CID107463322
Molecular FormulaC13H15BrN4S
Molecular Weight339.26 g/mol
Exact Mass338.02
IUPAC Name2-bromo-6-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide
SMILESCCc1nn(C)cc1Nc1cccc(Br)c1C(N)=S
InChIInChI=1S/C13H15BrN4S/c1-3-9-11(7-18(2)17-9)16-10-6-4-5-8(14)12(10)13(15)19/h4-7,16H,3H2,1-2H3,(H2,15,19)
InChIKeyPUEAUPNOYCLYQF-UHFFFAOYSA-N
XLogP3.12
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide
CID 107463292
(3-ethyl-1-methylpyrazol-4-yl)thiourea
CID 107462555
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzenecarbothioamide
CID 115990211
6-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)pyridin-2-amine
CID 107464291
3-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-sulfanylidenepropanamide
CID 107463267
2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 114881877
2-bromo-6-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
CID 114882588
2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide
CID 114881922
2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114881816
2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-methylpyridine-4-carbothioamide
CID 107463320
N-(3-ethyl-1-methylpyrazol-4-yl)-6-methylpyridin-2-amine
CID 107463689
4-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenesulfonamide
CID 107463553

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-6-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide (CID 107463322) is 2-bromo-6-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide is CCc1nn(C)cc1Nc1cccc(Br)c1C(N)=S.
What is the InChIKey of 2-bromo-6-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide?
The InChIKey is PUEAUPNOYCLYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4S/c1-3-9-11(7-18(2)17-9)16-10-6-4-5-8(14)12(10)13(15)19/h4-7,16H,3H2,1-2H3,(H2,15,19).
What are the key properties of 2-bromo-6-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide?
2-bromo-6-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide has a molecular weight of 339.26 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 107463322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).