1-(4-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one

C10H12BrNOS — CID 116589847

IUPAC1-(4-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one
SMILESC=CCNCC(=O)Cc1cc(Br)cs1
InChIInChI=1S/C10H12BrNOS/c1-2-3-12-6-9(13)5-10-4-8(11)7-14-10/h2,4,7,12H,1,3,5-6H2
InChIKeyOVCXVWUPKUSDFC-UHFFFAOYSA-N
MW274.18 g/mol
LogP2.40
Rot. Bonds6

About 1-(4-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one

1-(4-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one (PubChem CID 116589847) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one
PubChem CID116589847
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC Name1-(4-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one
SMILESC=CCNCC(=O)Cc1cc(Br)cs1
InChIInChI=1S/C10H12BrNOS/c1-2-3-12-6-9(13)5-10-4-8(11)7-14-10/h2,4,7,12H,1,3,5-6H2
InChIKeyOVCXVWUPKUSDFC-UHFFFAOYSA-N
XLogP2.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromothiophen-2-yl)pent-4-en-2-one
CID 116659507
1-(4-bromothiophen-2-yl)-3-(methylamino)propan-2-one
CID 116553807
1-(3-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589848
1-(5-bromo-3-pyridinyl)-3-(prop-2-enylamino)propan-2-one
CID 116589928
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1-(3-bromo-4-fluorophenyl)-3-(prop-2-enylamino)propan-2-one
CID 116589776
2-(4-bromothiophen-2-yl)-N-iodoacetamide
CID 170238076
2-[[2-(4-bromothiophen-2-yl)acetyl]amino]acetic acid
CID 82307146
1-(4-bromothiophen-2-yl)hexan-2-one
CID 79404796
4-[(4-bromothiophen-2-yl)methylamino]-2-methylbut-2-enoic acid
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1-(4-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103214038
1-(4-bromothiophen-2-yl)-4-methylsulfanylbutan-2-one
CID 105092529

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one?
The IUPAC name of 1-(4-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one (CID 116589847) is 1-(4-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one is C=CCNCC(=O)Cc1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one?
The InChIKey is OVCXVWUPKUSDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c1-2-3-12-6-9(13)5-10-4-8(11)7-14-10/h2,4,7,12H,1,3,5-6H2.
What are the key properties of 1-(4-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one?
1-(4-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one has a molecular weight of 274.18 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one is sourced from PubChem (CID 116589847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).