3-bromo-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide

C13H15BrN4OS — CID 82805280

IUPAC3-bromo-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide
SMILESCOCCn1cc(Nc2ccc(C(N)=S)cc2Br)cn1
InChIInChI=1S/C13H15BrN4OS/c1-19-5-4-18-8-10(7-16-18)17-12-3-2-9(13(15)20)6-11(12)14/h2-3,6-8,17H,4-5H2,1H3,(H2,15,20)
InChIKeyYZMGEWXJPFLHKW-UHFFFAOYSA-N
MW355.26 g/mol
LogP2.67
Rot. Bonds6

About 3-bromo-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide

3-bromo-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide (PubChem CID 82805280) has the molecular formula C13H15BrN4OS and a molecular weight of 355.26 g/mol. Its IUPAC name is 3-bromo-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide
PubChem CID82805280
Molecular FormulaC13H15BrN4OS
Molecular Weight355.26 g/mol
Exact Mass354.01
IUPAC Name3-bromo-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide
SMILESCOCCn1cc(Nc2ccc(C(N)=S)cc2Br)cn1
InChIInChI=1S/C13H15BrN4OS/c1-19-5-4-18-8-10(7-16-18)17-12-3-2-9(13(15)20)6-11(12)14/h2-3,6-8,17H,4-5H2,1H3,(H2,15,20)
InChIKeyYZMGEWXJPFLHKW-UHFFFAOYSA-N
XLogP2.67
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyridine-2-carbothioamide
CID 115488387
2-fluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide
CID 115368097
N-[1-(2-methoxyethyl)pyrazol-4-yl]cinnolin-4-amine
CID 63585846
3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide
CID 82805015
3-bromo-4-[(1-methylpyrazol-4-yl)amino]benzoic acid
CID 82801089
3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide
CID 82804614
3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
CID 82804186
3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 82803841
1-ethyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea
CID 115590262
4-(bromomethyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide
CID 102851174
2-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide
CID 54878147
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide (CID 82805280) is 3-bromo-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide is COCCn1cc(Nc2ccc(C(N)=S)cc2Br)cn1.
What is the InChIKey of 3-bromo-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide?
The InChIKey is YZMGEWXJPFLHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4OS/c1-19-5-4-18-8-10(7-16-18)17-12-3-2-9(13(15)20)6-11(12)14/h2-3,6-8,17H,4-5H2,1H3,(H2,15,20).
What are the key properties of 3-bromo-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide?
3-bromo-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide has a molecular weight of 355.26 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide is sourced from PubChem (CID 82805280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).