4-(5-bromo-2-methoxyphenyl)sulfanyl-N-carbamoylbutanamide

C12H15BrN2O3S — CID 122142252

IUPAC4-(5-bromo-2-methoxyphenyl)sulfanyl-N-carbamoylbutanamide
SMILESCOc1ccc(Br)cc1SCCCC(=O)NC(N)=O
InChIInChI=1S/C12H15BrN2O3S/c1-18-9-5-4-8(13)7-10(9)19-6-2-3-11(16)15-12(14)17/h4-5,7H,2-3,6H2,1H3,(H3,14,15,16,17)
InChIKeyVQVHUDXYDXZAOD-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.52
Rot. Bonds6

About 4-(5-bromo-2-methoxyphenyl)sulfanyl-N-carbamoylbutanamide

4-(5-bromo-2-methoxyphenyl)sulfanyl-N-carbamoylbutanamide (PubChem CID 122142252) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxyphenyl)sulfanyl-N-carbamoylbutanamide.

Molecular Properties

Compound Name4-(5-bromo-2-methoxyphenyl)sulfanyl-N-carbamoylbutanamide
PubChem CID122142252
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name4-(5-bromo-2-methoxyphenyl)sulfanyl-N-carbamoylbutanamide
SMILESCOc1ccc(Br)cc1SCCCC(=O)NC(N)=O
InChIInChI=1S/C12H15BrN2O3S/c1-18-9-5-4-8(13)7-10(9)19-6-2-3-11(16)15-12(14)17/h4-5,7H,2-3,6H2,1H3,(H3,14,15,16,17)
InChIKeyVQVHUDXYDXZAOD-UHFFFAOYSA-N
XLogP2.52
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 47449102
N-(5-bromo-2-methoxyphenyl)octanamide
CID 60540438
N-(5-bromo-2-methoxyphenyl)-3-methylbutanamide
CID 47317654
N-(7-bromo-2-methoxynaphthalen-1-yl)prop-2-enamide
CID 162527254
4-bromo-2-tert-butylsulfanyl-1-methoxybenzene
CID 156543346
(5-bromo-2-methoxyphenyl) propanoate
CID 174969176
ethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate
CID 62353678
N-(4-bromophenyl)-3,4-dimethoxybenzamide
CID 855033
N-(5-bromo-2-methoxyphenyl)-2-methoxyacetamide
CID 61072543
2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid
CID 115180932
2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-N-carbamoylacetamide
CID 30114776
(2R)-2-(5-bromo-2-methoxyphenyl)sulfanyl-N-(2-methoxyethyl)propanamide
CID 100634236

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methoxyphenyl)sulfanyl-N-carbamoylbutanamide?
The IUPAC name of 4-(5-bromo-2-methoxyphenyl)sulfanyl-N-carbamoylbutanamide (CID 122142252) is 4-(5-bromo-2-methoxyphenyl)sulfanyl-N-carbamoylbutanamide.
What is the SMILES notation for 4-(5-bromo-2-methoxyphenyl)sulfanyl-N-carbamoylbutanamide?
The canonical SMILES for 4-(5-bromo-2-methoxyphenyl)sulfanyl-N-carbamoylbutanamide is COc1ccc(Br)cc1SCCCC(=O)NC(N)=O.
What is the InChIKey of 4-(5-bromo-2-methoxyphenyl)sulfanyl-N-carbamoylbutanamide?
The InChIKey is VQVHUDXYDXZAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-18-9-5-4-8(13)7-10(9)19-6-2-3-11(16)15-12(14)17/h4-5,7H,2-3,6H2,1H3,(H3,14,15,16,17).
What are the key properties of 4-(5-bromo-2-methoxyphenyl)sulfanyl-N-carbamoylbutanamide?
4-(5-bromo-2-methoxyphenyl)sulfanyl-N-carbamoylbutanamide has a molecular weight of 347.23 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methoxyphenyl)sulfanyl-N-carbamoylbutanamide is sourced from PubChem (CID 122142252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).