2-[2-amino-1-(4-chlorophenyl)ethyl]sulfanyl-N-propylacetamide

C13H19ClN2OS — CID 114233402

IUPAC2-[2-amino-1-(4-chlorophenyl)ethyl]sulfanyl-N-propylacetamide
SMILESCCCNC(=O)CSC(CN)c1ccc(Cl)cc1
InChIInChI=1S/C13H19ClN2OS/c1-2-7-16-13(17)9-18-12(8-15)10-3-5-11(14)6-4-10/h3-6,12H,2,7-9,15H2,1H3,(H,16,17)
InChIKeyJOYJIJUURHNILP-UHFFFAOYSA-N
MW286.83 g/mol
LogP2.60
Rot. Bonds7

About 2-[2-amino-1-(4-chlorophenyl)ethyl]sulfanyl-N-propylacetamide

2-[2-amino-1-(4-chlorophenyl)ethyl]sulfanyl-N-propylacetamide (PubChem CID 114233402) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 2-[2-amino-1-(4-chlorophenyl)ethyl]sulfanyl-N-propylacetamide.

Molecular Properties

Compound Name2-[2-amino-1-(4-chlorophenyl)ethyl]sulfanyl-N-propylacetamide
PubChem CID114233402
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name2-[2-amino-1-(4-chlorophenyl)ethyl]sulfanyl-N-propylacetamide
SMILESCCCNC(=O)CSC(CN)c1ccc(Cl)cc1
InChIInChI=1S/C13H19ClN2OS/c1-2-7-16-13(17)9-18-12(8-15)10-3-5-11(14)6-4-10/h3-6,12H,2,7-9,15H2,1H3,(H,16,17)
InChIKeyJOYJIJUURHNILP-UHFFFAOYSA-N
XLogP2.60
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-fluorophenyl)ethylsulfanyl]-N-propylacetamide
CID 60540976
3-(carbamoylamino)-3-(4-chlorophenyl)-N-propylpropanamide
CID 42971295
2-[1-(4-chlorophenyl)propylamino]-N-propylacetamide
CID 43403065
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-ethylacetamide
CID 4799568
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-[2-(methylamino)ethyl]acetamide
CID 119500116
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2411651
2-[1-(4-chlorophenyl)ethylsulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 60560991
2-[1-(4-chlorophenyl)propylsulfanyl]-N-(oxolan-3-ylmethyl)acetamide
CID 75468918
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 51139553
2-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-propylacetamide
CID 9163333
2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7197180
N-[3-[[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]propyl]-2-methylpropanamide
CID 97077393

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-1-(4-chlorophenyl)ethyl]sulfanyl-N-propylacetamide?
The IUPAC name of 2-[2-amino-1-(4-chlorophenyl)ethyl]sulfanyl-N-propylacetamide (CID 114233402) is 2-[2-amino-1-(4-chlorophenyl)ethyl]sulfanyl-N-propylacetamide.
What is the SMILES notation for 2-[2-amino-1-(4-chlorophenyl)ethyl]sulfanyl-N-propylacetamide?
The canonical SMILES for 2-[2-amino-1-(4-chlorophenyl)ethyl]sulfanyl-N-propylacetamide is CCCNC(=O)CSC(CN)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-amino-1-(4-chlorophenyl)ethyl]sulfanyl-N-propylacetamide?
The InChIKey is JOYJIJUURHNILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-2-7-16-13(17)9-18-12(8-15)10-3-5-11(14)6-4-10/h3-6,12H,2,7-9,15H2,1H3,(H,16,17).
What are the key properties of 2-[2-amino-1-(4-chlorophenyl)ethyl]sulfanyl-N-propylacetamide?
2-[2-amino-1-(4-chlorophenyl)ethyl]sulfanyl-N-propylacetamide has a molecular weight of 286.83 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-1-(4-chlorophenyl)ethyl]sulfanyl-N-propylacetamide is sourced from PubChem (CID 114233402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).