4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-N-prop-2-enylbenzamide

C16H17BrN2OS — CID 102834570

IUPAC4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(NCc2cc(Br)c(C)s2)cc1
InChIInChI=1S/C16H17BrN2OS/c1-3-8-18-16(20)12-4-6-13(7-5-12)19-10-14-9-15(17)11(2)21-14/h3-7,9,19H,1,8,10H2,2H3,(H,18,20)
InChIKeyQWYATVDCOYEVJG-UHFFFAOYSA-N
MW365.30 g/mol
LogP4.35
Rot. Bonds6

About 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-N-prop-2-enylbenzamide

4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-N-prop-2-enylbenzamide (PubChem CID 102834570) has the molecular formula C16H17BrN2OS and a molecular weight of 365.30 g/mol. Its IUPAC name is 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-N-prop-2-enylbenzamide
PubChem CID102834570
Molecular FormulaC16H17BrN2OS
Molecular Weight365.30 g/mol
Exact Mass364.02
IUPAC Name4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(NCc2cc(Br)c(C)s2)cc1
InChIInChI=1S/C16H17BrN2OS/c1-3-8-18-16(20)12-4-6-13(7-5-12)19-10-14-9-15(17)11(2)21-14/h3-7,9,19H,1,8,10H2,2H3,(H,18,20)
InChIKeyQWYATVDCOYEVJG-UHFFFAOYSA-N
XLogP4.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-bromothiophen-2-yl)methylamino]-N-prop-2-enylbenzamide
CID 60931989
4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline
CID 102830288
4-(3,3-dimethylbutylamino)-N-prop-2-enylbenzamide
CID 55156001
4-[(2-amino-2-methylpropanoyl)amino]-N-prop-2-enylbenzamide
CID 61267193
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline
CID 102830088
N-prop-2-enyl-4-[4-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 3714314
4-N-(4-acetamidophenyl)-1-N-prop-2-enylbenzene-1,4-dicarboxamide
CID 109043595
4-[(2-fluorophenyl)methylamino]-N-prop-2-enylbenzamide
CID 60931867
4-hydrazinyl-N-prop-2-enylbenzamide
CID 138742315
4-[(5-bromothiophen-2-yl)methylamino]-N-ethylbenzamide
CID 43728545
5-chloro-N-[4-(prop-2-enylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 80617648
4-formamido-N-prop-2-enylbenzamide
CID 64992358

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-N-prop-2-enylbenzamide?
The IUPAC name of 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-N-prop-2-enylbenzamide (CID 102834570) is 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-N-prop-2-enylbenzamide?
The canonical SMILES for 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(NCc2cc(Br)c(C)s2)cc1.
What is the InChIKey of 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-N-prop-2-enylbenzamide?
The InChIKey is QWYATVDCOYEVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2OS/c1-3-8-18-16(20)12-4-6-13(7-5-12)19-10-14-9-15(17)11(2)21-14/h3-7,9,19H,1,8,10H2,2H3,(H,18,20).
What are the key properties of 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-N-prop-2-enylbenzamide?
4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-N-prop-2-enylbenzamide has a molecular weight of 365.30 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-N-prop-2-enylbenzamide is sourced from PubChem (CID 102834570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).