N-(2-amino-1-cyclopropylethyl)-3-(4-bromophenyl)sulfanylpropanamide

C14H19BrN2OS — CID 119617931

IUPACN-(2-amino-1-cyclopropylethyl)-3-(4-bromophenyl)sulfanylpropanamide
SMILESNCC(NC(=O)CCSc1ccc(Br)cc1)C1CC1
InChIInChI=1S/C14H19BrN2OS/c15-11-3-5-12(6-4-11)19-8-7-14(18)17-13(9-16)10-1-2-10/h3-6,10,13H,1-2,7-9,16H2,(H,17,18)
InChIKeyONYVLHLJNBZQDE-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.78
Rot. Bonds7

About N-(2-amino-1-cyclopropylethyl)-3-(4-bromophenyl)sulfanylpropanamide

N-(2-amino-1-cyclopropylethyl)-3-(4-bromophenyl)sulfanylpropanamide (PubChem CID 119617931) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropylethyl)-3-(4-bromophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropylethyl)-3-(4-bromophenyl)sulfanylpropanamide
PubChem CID119617931
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC NameN-(2-amino-1-cyclopropylethyl)-3-(4-bromophenyl)sulfanylpropanamide
SMILESNCC(NC(=O)CCSc1ccc(Br)cc1)C1CC1
InChIInChI=1S/C14H19BrN2OS/c15-11-3-5-12(6-4-11)19-8-7-14(18)17-13(9-16)10-1-2-10/h3-6,10,13H,1-2,7-9,16H2,(H,17,18)
InChIKeyONYVLHLJNBZQDE-UHFFFAOYSA-N
XLogP2.78
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropylethyl)-3-(4-bromophenyl)sulfanylpropanamide?
The IUPAC name of N-(2-amino-1-cyclopropylethyl)-3-(4-bromophenyl)sulfanylpropanamide (CID 119617931) is N-(2-amino-1-cyclopropylethyl)-3-(4-bromophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(2-amino-1-cyclopropylethyl)-3-(4-bromophenyl)sulfanylpropanamide?
The canonical SMILES for N-(2-amino-1-cyclopropylethyl)-3-(4-bromophenyl)sulfanylpropanamide is NCC(NC(=O)CCSc1ccc(Br)cc1)C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropylethyl)-3-(4-bromophenyl)sulfanylpropanamide?
The InChIKey is ONYVLHLJNBZQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c15-11-3-5-12(6-4-11)19-8-7-14(18)17-13(9-16)10-1-2-10/h3-6,10,13H,1-2,7-9,16H2,(H,17,18).
What are the key properties of N-(2-amino-1-cyclopropylethyl)-3-(4-bromophenyl)sulfanylpropanamide?
N-(2-amino-1-cyclopropylethyl)-3-(4-bromophenyl)sulfanylpropanamide has a molecular weight of 343.29 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropylethyl)-3-(4-bromophenyl)sulfanylpropanamide is sourced from PubChem (CID 119617931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).