N-(4-amino-2-bromophenyl)-4-propan-2-ylthiadiazole-5-carboxamide

C12H13BrN4OS — CID 65206995

IUPACN-(4-amino-2-bromophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)Nc1ccc(N)cc1Br
InChIInChI=1S/C12H13BrN4OS/c1-6(2)10-11(19-17-16-10)12(18)15-9-4-3-7(14)5-8(9)13/h3-6H,14H2,1-2H3,(H,15,18)
InChIKeyKSTGXROSMOYURS-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.26
Rot. Bonds3

About N-(4-amino-2-bromophenyl)-4-propan-2-ylthiadiazole-5-carboxamide

N-(4-amino-2-bromophenyl)-4-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 65206995) has the molecular formula C12H13BrN4OS and a molecular weight of 341.23 g/mol. Its IUPAC name is N-(4-amino-2-bromophenyl)-4-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-amino-2-bromophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
PubChem CID65206995
Molecular FormulaC12H13BrN4OS
Molecular Weight341.23 g/mol
Exact Mass340.00
IUPAC NameN-(4-amino-2-bromophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)Nc1ccc(N)cc1Br
InChIInChI=1S/C12H13BrN4OS/c1-6(2)10-11(19-17-16-10)12(18)15-9-4-3-7(14)5-8(9)13/h3-6H,14H2,1-2H3,(H,15,18)
InChIKeyKSTGXROSMOYURS-UHFFFAOYSA-N
XLogP3.26
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid
CID 65206662
N-(4-bromo-2-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 82694099
N-(4-bromo-2-ethylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 81290411
N-(2-amino-5-methoxyphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204688
N-(3-bromo-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 104779437
N-(4-fluoro-2-iodophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 79766714
N-(4-amino-2-bromophenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 65199281
N-(3-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204613
N-(2-carbamothioyl-3-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204662
N-(4-amino-2-bromophenyl)-2-methylbutanamide
CID 43549561
N-(4-amino-2-bromophenyl)-3,5-dimethoxybenzamide
CID 43549583
N-(2-bromo-4-sulfamoylphenyl)-4-ethylthiadiazole-5-carboxamide
CID 65210041

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-bromophenyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-(4-amino-2-bromophenyl)-4-propan-2-ylthiadiazole-5-carboxamide (CID 65206995) is N-(4-amino-2-bromophenyl)-4-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(4-amino-2-bromophenyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-(4-amino-2-bromophenyl)-4-propan-2-ylthiadiazole-5-carboxamide is CC(C)c1nnsc1C(=O)Nc1ccc(N)cc1Br.
What is the InChIKey of N-(4-amino-2-bromophenyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is KSTGXROSMOYURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4OS/c1-6(2)10-11(19-17-16-10)12(18)15-9-4-3-7(14)5-8(9)13/h3-6H,14H2,1-2H3,(H,15,18).
What are the key properties of N-(4-amino-2-bromophenyl)-4-propan-2-ylthiadiazole-5-carboxamide?
N-(4-amino-2-bromophenyl)-4-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 341.23 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-bromophenyl)-4-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 65206995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).