N-[2-(4-bromophenyl)sulfanylethyl]-2-(carbamoylamino)propanamide

C12H16BrN3O2S — CID 18159777

IUPACN-[2-(4-bromophenyl)sulfanylethyl]-2-(carbamoylamino)propanamide
SMILESCC(NC(N)=O)C(=O)NCCSc1ccc(Br)cc1
InChIInChI=1S/C12H16BrN3O2S/c1-8(16-12(14)18)11(17)15-6-7-19-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,15,17)(H3,14,16,18)
InChIKeyQGXFDQQKDRLSSS-UHFFFAOYSA-N
MW346.25 g/mol
LogP1.71
Rot. Bonds6

About N-[2-(4-bromophenyl)sulfanylethyl]-2-(carbamoylamino)propanamide

N-[2-(4-bromophenyl)sulfanylethyl]-2-(carbamoylamino)propanamide (PubChem CID 18159777) has the molecular formula C12H16BrN3O2S and a molecular weight of 346.25 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)sulfanylethyl]-2-(carbamoylamino)propanamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)sulfanylethyl]-2-(carbamoylamino)propanamide
PubChem CID18159777
Molecular FormulaC12H16BrN3O2S
Molecular Weight346.25 g/mol
Exact Mass345.01
IUPAC NameN-[2-(4-bromophenyl)sulfanylethyl]-2-(carbamoylamino)propanamide
SMILESCC(NC(N)=O)C(=O)NCCSc1ccc(Br)cc1
InChIInChI=1S/C12H16BrN3O2S/c1-8(16-12(14)18)11(17)15-6-7-19-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,15,17)(H3,14,16,18)
InChIKeyQGXFDQQKDRLSSS-UHFFFAOYSA-N
XLogP1.71
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(carbamoylamino)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 32710807
(2S)-N-[2-(2-bromophenyl)ethyl]-2-(carbamoylamino)propanamide
CID 95312924
2-amino-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 119272218
(2R)-2-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]propanamide
CID 94178213
N-(3-aminobutyl)-4-(4-bromophenyl)sulfanylbutanamide
CID 119496503
(2S)-2-amino-N-(2-phenylsulfanylethyl)propanamide;hydrochloride
CID 119272241
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 7903248
N-[(2S)-1-aminopropan-2-yl]-4-(4-bromophenyl)sulfanylbutanamide
CID 120507567
2-[[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-methylamino]-N-propylacetamide
CID 8790158
(2S)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide
CID 9259022
(2R)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide
CID 9259028
(2R)-N-[4-(4-bromophenoxy)phenyl]-2-(carbamoylamino)propanamide
CID 25481714

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)sulfanylethyl]-2-(carbamoylamino)propanamide?
The IUPAC name of N-[2-(4-bromophenyl)sulfanylethyl]-2-(carbamoylamino)propanamide (CID 18159777) is N-[2-(4-bromophenyl)sulfanylethyl]-2-(carbamoylamino)propanamide.
What is the SMILES notation for N-[2-(4-bromophenyl)sulfanylethyl]-2-(carbamoylamino)propanamide?
The canonical SMILES for N-[2-(4-bromophenyl)sulfanylethyl]-2-(carbamoylamino)propanamide is CC(NC(N)=O)C(=O)NCCSc1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)sulfanylethyl]-2-(carbamoylamino)propanamide?
The InChIKey is QGXFDQQKDRLSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2S/c1-8(16-12(14)18)11(17)15-6-7-19-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,15,17)(H3,14,16,18).
What are the key properties of N-[2-(4-bromophenyl)sulfanylethyl]-2-(carbamoylamino)propanamide?
N-[2-(4-bromophenyl)sulfanylethyl]-2-(carbamoylamino)propanamide has a molecular weight of 346.25 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)sulfanylethyl]-2-(carbamoylamino)propanamide is sourced from PubChem (CID 18159777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).