1-[3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone

C16H16BrNOS — CID 63533701

IUPAC1-[3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(N(Cc2ccsc2)C2CC2)c(Br)c1
InChIInChI=1S/C16H16BrNOS/c1-11(19)13-2-5-16(15(17)8-13)18(14-3-4-14)9-12-6-7-20-10-12/h2,5-8,10,14H,3-4,9H2,1H3
InChIKeyCCWPWLASWMSBIS-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.88
Rot. Bonds5

About 1-[3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone

1-[3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone (PubChem CID 63533701) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is 1-[3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone
PubChem CID63533701
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name1-[3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(N(Cc2ccsc2)C2CC2)c(Br)c1
InChIInChI=1S/C16H16BrNOS/c1-11(19)13-2-5-16(15(17)8-13)18(14-3-4-14)9-12-6-7-20-10-12/h2,5-8,10,14H,3-4,9H2,1H3
InChIKeyCCWPWLASWMSBIS-UHFFFAOYSA-N
XLogP4.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide
CID 82799106
1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone
CID 61434320
4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 55135535
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid
CID 61434471
4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 61434422
4-bromo-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile
CID 114901541
4-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 63513805
1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]-3-fluorophenyl]ethanol
CID 61434878
1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorophenyl]ethanol
CID 61434629
1-N-cyclopropyl-4-fluoro-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 61434045
2-amino-5-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 61438876
2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
CID 81147081

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone (CID 63533701) is 1-[3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone is CC(=O)c1ccc(N(Cc2ccsc2)C2CC2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone?
The InChIKey is CCWPWLASWMSBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-11(19)13-2-5-16(15(17)8-13)18(14-3-4-14)9-12-6-7-20-10-12/h2,5-8,10,14H,3-4,9H2,1H3.
What are the key properties of 1-[3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone?
1-[3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone has a molecular weight of 350.28 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone is sourced from PubChem (CID 63533701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).