5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide

C15H15BrN2OS — CID 114891148

IUPAC5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide
SMILESCCOc1ccc(Nc2ccc(Br)cc2C(N)=S)cc1
InChIInChI=1S/C15H15BrN2OS/c1-2-19-12-6-4-11(5-7-12)18-14-8-3-10(16)9-13(14)15(17)20/h3-9,18H,2H2,1H3,(H2,17,20)
InChIKeyGQQRKVADKDCTIG-UHFFFAOYSA-N
MW351.27 g/mol
LogP4.23
Rot. Bonds5

About 5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide

5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide (PubChem CID 114891148) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is 5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide
PubChem CID114891148
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide
SMILESCCOc1ccc(Nc2ccc(Br)cc2C(N)=S)cc1
InChIInChI=1S/C15H15BrN2OS/c1-2-19-12-6-4-11(5-7-12)18-14-8-3-10(16)9-13(14)15(17)20/h3-9,18H,2H2,1H3,(H2,17,20)
InChIKeyGQQRKVADKDCTIG-UHFFFAOYSA-N
XLogP4.23
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.23
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

5-bromo-2-(4-propoxyanilino)benzenecarbothioamide
CID 114891694
5-bromo-2-(3-ethoxyanilino)benzenecarbothioamide
CID 114891537
5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide
CID 114891166
2-anilino-5-bromobenzenecarbothioamide
CID 114891111
5-bromo-2-(3-methoxyanilino)benzenecarbothioamide
CID 114891258
5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide
CID 107574743
5-bromo-2-(propylamino)benzenecarbothioamide
CID 114891112
5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114891364
2-(2-acetamido-5-bromophenyl)-N-(4-ethoxyphenyl)-2-oxoacetamide
CID 2796422
5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide
CID 114891968
5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
CID 103586202
1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
CID 139791472

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide (CID 114891148) is 5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide is CCOc1ccc(Nc2ccc(Br)cc2C(N)=S)cc1.
What is the InChIKey of 5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide?
The InChIKey is GQQRKVADKDCTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c1-2-19-12-6-4-11(5-7-12)18-14-8-3-10(16)9-13(14)15(17)20/h3-9,18H,2H2,1H3,(H2,17,20).
What are the key properties of 5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide?
5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide has a molecular weight of 351.27 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide is sourced from PubChem (CID 114891148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).