3-[(4,5-dibromothiophen-2-yl)methylamino]-N-propylbenzamide

C15H16Br2N2OS — CID 102831885

IUPAC3-[(4,5-dibromothiophen-2-yl)methylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(NCc2cc(Br)c(Br)s2)c1
InChIInChI=1S/C15H16Br2N2OS/c1-2-6-18-15(20)10-4-3-5-11(7-10)19-9-12-8-13(16)14(17)21-12/h3-5,7-8,19H,2,6,9H2,1H3,(H,18,20)
InChIKeyMOCDUMDQWIMLNL-UHFFFAOYSA-N
MW432.18 g/mol
LogP5.03
Rot. Bonds6

About 3-[(4,5-dibromothiophen-2-yl)methylamino]-N-propylbenzamide

3-[(4,5-dibromothiophen-2-yl)methylamino]-N-propylbenzamide (PubChem CID 102831885) has the molecular formula C15H16Br2N2OS and a molecular weight of 432.18 g/mol. Its IUPAC name is 3-[(4,5-dibromothiophen-2-yl)methylamino]-N-propylbenzamide.

Molecular Properties

Compound Name3-[(4,5-dibromothiophen-2-yl)methylamino]-N-propylbenzamide
PubChem CID102831885
Molecular FormulaC15H16Br2N2OS
Molecular Weight432.18 g/mol
Exact Mass429.94
IUPAC Name3-[(4,5-dibromothiophen-2-yl)methylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(NCc2cc(Br)c(Br)s2)c1
InChIInChI=1S/C15H16Br2N2OS/c1-2-6-18-15(20)10-4-3-5-11(7-10)19-9-12-8-13(16)14(17)21-12/h3-5,7-8,19H,2,6,9H2,1H3,(H,18,20)
InChIKeyMOCDUMDQWIMLNL-UHFFFAOYSA-N
XLogP5.03
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.18
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4,5-dibromothiophen-2-yl)methylamino]-N,N-dimethylbenzamide
CID 102833214
3-(ethylamino)-N-propylbenzamide
CID 43676038
3-[(4-methylphenyl)methylamino]-N-propylbenzamide
CID 43675970
3-[(4-fluorophenyl)methylamino]-N-propylbenzamide
CID 43675966
7-bromo-N-[3-(propylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 46465492
3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzamide
CID 102830891
3-[(5-chlorothiophen-2-yl)methylamino]-N-(2-hydroxyethyl)benzamide
CID 111778066
3-[(2-aminoacetyl)amino]-N-propylbenzamide;hydrochloride
CID 119283116
3-[(2-bromophenyl)methylamino]-N-(2-hydroxyethyl)benzamide
CID 111778065
3-(3-phenylpropylamino)-N-propylbenzamide
CID 78885469
3-[[2-(3-acetylanilino)-2-oxoethyl]amino]-N-propylbenzamide
CID 52703555
3-[[2-(4-bromoanilino)acetyl]amino]-N-propylbenzamide
CID 54811111

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dibromothiophen-2-yl)methylamino]-N-propylbenzamide?
The IUPAC name of 3-[(4,5-dibromothiophen-2-yl)methylamino]-N-propylbenzamide (CID 102831885) is 3-[(4,5-dibromothiophen-2-yl)methylamino]-N-propylbenzamide.
What is the SMILES notation for 3-[(4,5-dibromothiophen-2-yl)methylamino]-N-propylbenzamide?
The canonical SMILES for 3-[(4,5-dibromothiophen-2-yl)methylamino]-N-propylbenzamide is CCCNC(=O)c1cccc(NCc2cc(Br)c(Br)s2)c1.
What is the InChIKey of 3-[(4,5-dibromothiophen-2-yl)methylamino]-N-propylbenzamide?
The InChIKey is MOCDUMDQWIMLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2N2OS/c1-2-6-18-15(20)10-4-3-5-11(7-10)19-9-12-8-13(16)14(17)21-12/h3-5,7-8,19H,2,6,9H2,1H3,(H,18,20).
What are the key properties of 3-[(4,5-dibromothiophen-2-yl)methylamino]-N-propylbenzamide?
3-[(4,5-dibromothiophen-2-yl)methylamino]-N-propylbenzamide has a molecular weight of 432.18 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dibromothiophen-2-yl)methylamino]-N-propylbenzamide is sourced from PubChem (CID 102831885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).