4-(4-bromophenyl)sulfanyl-N-[2-(ethylamino)ethyl]butanamide

C14H21BrN2OS — CID 119506311

IUPAC4-(4-bromophenyl)sulfanyl-N-[2-(ethylamino)ethyl]butanamide
SMILESCCNCCNC(=O)CCCSc1ccc(Br)cc1
InChIInChI=1S/C14H21BrN2OS/c1-2-16-9-10-17-14(18)4-3-11-19-13-7-5-12(15)6-8-13/h5-8,16H,2-4,9-11H2,1H3,(H,17,18)
InChIKeyKYHRCXRIXZEBHZ-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.05
Rot. Bonds9

About 4-(4-bromophenyl)sulfanyl-N-[2-(ethylamino)ethyl]butanamide

4-(4-bromophenyl)sulfanyl-N-[2-(ethylamino)ethyl]butanamide (PubChem CID 119506311) has the molecular formula C14H21BrN2OS and a molecular weight of 345.31 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-N-[2-(ethylamino)ethyl]butanamide.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-N-[2-(ethylamino)ethyl]butanamide
PubChem CID119506311
Molecular FormulaC14H21BrN2OS
Molecular Weight345.31 g/mol
Exact Mass344.06
IUPAC Name4-(4-bromophenyl)sulfanyl-N-[2-(ethylamino)ethyl]butanamide
SMILESCCNCCNC(=O)CCCSc1ccc(Br)cc1
InChIInChI=1S/C14H21BrN2OS/c1-2-16-9-10-17-14(18)4-3-11-19-13-7-5-12(15)6-8-13/h5-8,16H,2-4,9-11H2,1H3,(H,17,18)
InChIKeyKYHRCXRIXZEBHZ-UHFFFAOYSA-N
XLogP3.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-4-(4-bromophenyl)sulfanylbutanamide
CID 119383261
N-(3-aminobutyl)-4-(4-bromophenyl)sulfanylbutanamide
CID 119496503
3-[(4-bromophenyl)carbamoylamino]-N-[2-(ethylamino)ethyl]propanamide
CID 119508627
3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
CID 110902902
4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
CID 119500449
N-[(2S)-1-aminopropan-2-yl]-4-(4-bromophenyl)sulfanylbutanamide
CID 120507567
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide
CID 43388979
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide
CID 119507618
4-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]butanamide
CID 112759806
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)ethyl]butanamide
CID 119509332
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119507617
2-[[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-methylamino]-N-propylacetamide
CID 8790158

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-N-[2-(ethylamino)ethyl]butanamide?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-N-[2-(ethylamino)ethyl]butanamide (CID 119506311) is 4-(4-bromophenyl)sulfanyl-N-[2-(ethylamino)ethyl]butanamide.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-N-[2-(ethylamino)ethyl]butanamide?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-N-[2-(ethylamino)ethyl]butanamide is CCNCCNC(=O)CCCSc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-N-[2-(ethylamino)ethyl]butanamide?
The InChIKey is KYHRCXRIXZEBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2OS/c1-2-16-9-10-17-14(18)4-3-11-19-13-7-5-12(15)6-8-13/h5-8,16H,2-4,9-11H2,1H3,(H,17,18).
What are the key properties of 4-(4-bromophenyl)sulfanyl-N-[2-(ethylamino)ethyl]butanamide?
4-(4-bromophenyl)sulfanyl-N-[2-(ethylamino)ethyl]butanamide has a molecular weight of 345.31 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-N-[2-(ethylamino)ethyl]butanamide is sourced from PubChem (CID 119506311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).