N-(3-bromoquinolin-8-yl)-2-carbamothioyl-3-methylbutanamide

C15H16BrN3OS — CID 116784582

IUPACN-(3-bromoquinolin-8-yl)-2-carbamothioyl-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1cccc2cc(Br)cnc12)C(N)=S
InChIInChI=1S/C15H16BrN3OS/c1-8(2)12(14(17)21)15(20)19-11-5-3-4-9-6-10(16)7-18-13(9)11/h3-8,12H,1-2H3,(H2,17,21)(H,19,20)
InChIKeyOHXIIZGNEBDHEP-UHFFFAOYSA-N
MW366.28 g/mol
LogP3.49
Rot. Bonds4

About N-(3-bromoquinolin-8-yl)-2-carbamothioyl-3-methylbutanamide

N-(3-bromoquinolin-8-yl)-2-carbamothioyl-3-methylbutanamide (PubChem CID 116784582) has the molecular formula C15H16BrN3OS and a molecular weight of 366.28 g/mol. Its IUPAC name is N-(3-bromoquinolin-8-yl)-2-carbamothioyl-3-methylbutanamide.

Molecular Properties

Compound NameN-(3-bromoquinolin-8-yl)-2-carbamothioyl-3-methylbutanamide
PubChem CID116784582
Molecular FormulaC15H16BrN3OS
Molecular Weight366.28 g/mol
Exact Mass365.02
IUPAC NameN-(3-bromoquinolin-8-yl)-2-carbamothioyl-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1cccc2cc(Br)cnc12)C(N)=S
InChIInChI=1S/C15H16BrN3OS/c1-8(2)12(14(17)21)15(20)19-11-5-3-4-9-6-10(16)7-18-13(9)11/h3-8,12H,1-2H3,(H2,17,21)(H,19,20)
InChIKeyOHXIIZGNEBDHEP-UHFFFAOYSA-N
XLogP3.49
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 53.49
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

N-(3-bromoquinolin-8-yl)-2-cyano-3-methylbutanamide
CID 116784504
4-amino-N-(3-bromoquinolin-8-yl)-3-methylbutanamide
CID 116784378
(2R)-2-amino-N-(3-bromoquinolin-8-yl)-4-methylsulfanylbutanamide
CID 104909142
2-[(3-bromoquinolin-8-yl)sulfamoyl]butanethioamide
CID 116784591
2-amino-N-(3-bromoquinolin-8-yl)-5-methoxypentanamide
CID 116784369
N-(3-bromoquinolin-8-yl)-3-(propan-2-ylamino)propanamide
CID 116784420
2-(aminomethyl)-N-(3-bromoquinolin-8-yl)-2-ethylbutanamide
CID 116784341
N-(3-bromoquinolin-8-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 116784789
(3Z)-3-amino-N-(3-bromoquinolin-8-yl)-3-hydroxyimino-2,2-dimethylpropanamide
CID 116785323
4-bromo-N-(3-bromoquinolin-8-yl)benzamide
CID 116784626
methyl 3-[(3-bromoquinolin-8-yl)carbamoyl]benzoate
CID 19592861
N-(3-bromoquinolin-8-yl)-2-methylcyclopropane-1-carboxamide
CID 116784759

Frequently Asked Questions

What is the IUPAC name of N-(3-bromoquinolin-8-yl)-2-carbamothioyl-3-methylbutanamide?
The IUPAC name of N-(3-bromoquinolin-8-yl)-2-carbamothioyl-3-methylbutanamide (CID 116784582) is N-(3-bromoquinolin-8-yl)-2-carbamothioyl-3-methylbutanamide.
What is the SMILES notation for N-(3-bromoquinolin-8-yl)-2-carbamothioyl-3-methylbutanamide?
The canonical SMILES for N-(3-bromoquinolin-8-yl)-2-carbamothioyl-3-methylbutanamide is CC(C)C(C(=O)Nc1cccc2cc(Br)cnc12)C(N)=S.
What is the InChIKey of N-(3-bromoquinolin-8-yl)-2-carbamothioyl-3-methylbutanamide?
The InChIKey is OHXIIZGNEBDHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3OS/c1-8(2)12(14(17)21)15(20)19-11-5-3-4-9-6-10(16)7-18-13(9)11/h3-8,12H,1-2H3,(H2,17,21)(H,19,20).
What are the key properties of N-(3-bromoquinolin-8-yl)-2-carbamothioyl-3-methylbutanamide?
N-(3-bromoquinolin-8-yl)-2-carbamothioyl-3-methylbutanamide has a molecular weight of 366.28 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromoquinolin-8-yl)-2-carbamothioyl-3-methylbutanamide is sourced from PubChem (CID 116784582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).