N-(3-aminobutyl)-4-(4-bromophenyl)sulfanylbutanamide

C14H21BrN2OS — CID 119496503

IUPACN-(3-aminobutyl)-4-(4-bromophenyl)sulfanylbutanamide
SMILESCC(N)CCNC(=O)CCCSc1ccc(Br)cc1
InChIInChI=1S/C14H21BrN2OS/c1-11(16)8-9-17-14(18)3-2-10-19-13-6-4-12(15)5-7-13/h4-7,11H,2-3,8-10,16H2,1H3,(H,17,18)
InChIKeyCFYPCPXIALYEDK-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.17
Rot. Bonds8

About N-(3-aminobutyl)-4-(4-bromophenyl)sulfanylbutanamide

N-(3-aminobutyl)-4-(4-bromophenyl)sulfanylbutanamide (PubChem CID 119496503) has the molecular formula C14H21BrN2OS and a molecular weight of 345.31 g/mol. Its IUPAC name is N-(3-aminobutyl)-4-(4-bromophenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-4-(4-bromophenyl)sulfanylbutanamide
PubChem CID119496503
Molecular FormulaC14H21BrN2OS
Molecular Weight345.31 g/mol
Exact Mass344.06
IUPAC NameN-(3-aminobutyl)-4-(4-bromophenyl)sulfanylbutanamide
SMILESCC(N)CCNC(=O)CCCSc1ccc(Br)cc1
InChIInChI=1S/C14H21BrN2OS/c1-11(16)8-9-17-14(18)3-2-10-19-13-6-4-12(15)5-7-13/h4-7,11H,2-3,8-10,16H2,1H3,(H,17,18)
InChIKeyCFYPCPXIALYEDK-UHFFFAOYSA-N
XLogP3.17
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.17
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
4-(4-bromophenyl)sulfanyl-N-[2-(ethylamino)ethyl]butanamide
CID 119506311
N-[(2S)-1-aminopropan-2-yl]-4-(4-bromophenyl)sulfanylbutanamide
CID 120507567
N-(3-aminobutyl)-4-(4-bromophenyl)sulfinylbutanamide
CID 119499048
N-(3-aminobutyl)-3-(4-bromophenyl)propanamide;hydrochloride
CID 119498486
4-amino-N-[2-(4-chlorophenyl)sulfanylethyl]pentanamide;hydrochloride
CID 120559309
N-(4-hydroxypentyl)-4-phenylsulfanylbutanamide
CID 107300336
3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
CID 110902902
5-amino-N-(4-bromophenyl)hexanamide
CID 82848125
N-(3-aminobutyl)-2-phenylsulfanylacetamide
CID 63253683
3-(4-bromophenyl)sulfanyl-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120829429
N-[(E)-pent-3-enyl]-4-phenylsulfanylbutanamide
CID 115628160

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-4-(4-bromophenyl)sulfanylbutanamide?
The IUPAC name of N-(3-aminobutyl)-4-(4-bromophenyl)sulfanylbutanamide (CID 119496503) is N-(3-aminobutyl)-4-(4-bromophenyl)sulfanylbutanamide.
What is the SMILES notation for N-(3-aminobutyl)-4-(4-bromophenyl)sulfanylbutanamide?
The canonical SMILES for N-(3-aminobutyl)-4-(4-bromophenyl)sulfanylbutanamide is CC(N)CCNC(=O)CCCSc1ccc(Br)cc1.
What is the InChIKey of N-(3-aminobutyl)-4-(4-bromophenyl)sulfanylbutanamide?
The InChIKey is CFYPCPXIALYEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2OS/c1-11(16)8-9-17-14(18)3-2-10-19-13-6-4-12(15)5-7-13/h4-7,11H,2-3,8-10,16H2,1H3,(H,17,18).
What are the key properties of N-(3-aminobutyl)-4-(4-bromophenyl)sulfanylbutanamide?
N-(3-aminobutyl)-4-(4-bromophenyl)sulfanylbutanamide has a molecular weight of 345.31 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-4-(4-bromophenyl)sulfanylbutanamide is sourced from PubChem (CID 119496503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).