2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide

C12H14BrNOS — CID 107903329

IUPAC2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
SMILESCC(Br)C(=O)NC1CCSc2ccccc21
InChIInChI=1S/C12H14BrNOS/c1-8(13)12(15)14-10-6-7-16-11-5-3-2-4-9(10)11/h2-5,8,10H,6-7H2,1H3,(H,14,15)
InChIKeyUAADMXBZHSCJFC-UHFFFAOYSA-N
MW300.22 g/mol
LogP3.12
Rot. Bonds2

About 2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide

2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide (PubChem CID 107903329) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is 2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide.

Molecular Properties

Compound Name2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
PubChem CID107903329
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC Name2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
SMILESCC(Br)C(=O)NC1CCSc2ccccc21
InChIInChI=1S/C12H14BrNOS/c1-8(13)12(15)14-10-6-7-16-11-5-3-2-4-9(10)11/h2-5,8,10H,6-7H2,1H3,(H,14,15)
InChIKeyUAADMXBZHSCJFC-UHFFFAOYSA-N
XLogP3.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 79024984
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-phenylacetamide
CID 104897215
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylsulfanylpropanamide
CID 86933647
N-[(2R)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 39546590
N-[1-(3,4-dihydro-2H-thiochromen-4-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 42929757
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(propan-2-ylamino)propanamide
CID 60854166
(2S)-2-(4-acetylphenoxy)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]propanamide
CID 41037695
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylsulfanylbutanamide
CID 61154285
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methylpropanoyl)piperazine-1-carboxamide
CID 94515105
(2S)-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 24547789
(3S)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]butanamide
CID 40953266
(2S)-2-(3,4-dihydro-2H-thiochromen-4-ylamino)propan-1-ol
CID 103788965

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The IUPAC name of 2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide (CID 107903329) is 2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide.
What is the SMILES notation for 2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The canonical SMILES for 2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide is CC(Br)C(=O)NC1CCSc2ccccc21.
What is the InChIKey of 2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The InChIKey is UAADMXBZHSCJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS/c1-8(13)12(15)14-10-6-7-16-11-5-3-2-4-9(10)11/h2-5,8,10H,6-7H2,1H3,(H,14,15).
What are the key properties of 2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide?
2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide has a molecular weight of 300.22 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide is sourced from PubChem (CID 107903329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).