N-(4-amino-2,6-dichlorophenyl)-3-(1-methylpyrazol-4-yl)sulfanylpropanamide

C13H14Cl2N4OS — CID 61384728

IUPACN-(4-amino-2,6-dichlorophenyl)-3-(1-methylpyrazol-4-yl)sulfanylpropanamide
SMILESCn1cc(SCCC(=O)Nc2c(Cl)cc(N)cc2Cl)cn1
InChIInChI=1S/C13H14Cl2N4OS/c1-19-7-9(6-17-19)21-3-2-12(20)18-13-10(14)4-8(16)5-11(13)15/h4-7H,2-3,16H2,1H3,(H,18,20)
InChIKeyYIIOOFNSHBZJOD-UHFFFAOYSA-N
MW345.26 g/mol
LogP3.43
Rot. Bonds5

About N-(4-amino-2,6-dichlorophenyl)-3-(1-methylpyrazol-4-yl)sulfanylpropanamide

N-(4-amino-2,6-dichlorophenyl)-3-(1-methylpyrazol-4-yl)sulfanylpropanamide (PubChem CID 61384728) has the molecular formula C13H14Cl2N4OS and a molecular weight of 345.26 g/mol. Its IUPAC name is N-(4-amino-2,6-dichlorophenyl)-3-(1-methylpyrazol-4-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-amino-2,6-dichlorophenyl)-3-(1-methylpyrazol-4-yl)sulfanylpropanamide
PubChem CID61384728
Molecular FormulaC13H14Cl2N4OS
Molecular Weight345.26 g/mol
Exact Mass344.03
IUPAC NameN-(4-amino-2,6-dichlorophenyl)-3-(1-methylpyrazol-4-yl)sulfanylpropanamide
SMILESCn1cc(SCCC(=O)Nc2c(Cl)cc(N)cc2Cl)cn1
InChIInChI=1S/C13H14Cl2N4OS/c1-19-7-9(6-17-19)21-3-2-12(20)18-13-10(14)4-8(16)5-11(13)15/h4-7H,2-3,16H2,1H3,(H,18,20)
InChIKeyYIIOOFNSHBZJOD-UHFFFAOYSA-N
XLogP3.43
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2,6-dichlorophenyl)-3-(1-methylpyrazol-4-yl)sulfanylpropanamide?
The IUPAC name of N-(4-amino-2,6-dichlorophenyl)-3-(1-methylpyrazol-4-yl)sulfanylpropanamide (CID 61384728) is N-(4-amino-2,6-dichlorophenyl)-3-(1-methylpyrazol-4-yl)sulfanylpropanamide.
What is the SMILES notation for N-(4-amino-2,6-dichlorophenyl)-3-(1-methylpyrazol-4-yl)sulfanylpropanamide?
The canonical SMILES for N-(4-amino-2,6-dichlorophenyl)-3-(1-methylpyrazol-4-yl)sulfanylpropanamide is Cn1cc(SCCC(=O)Nc2c(Cl)cc(N)cc2Cl)cn1.
What is the InChIKey of N-(4-amino-2,6-dichlorophenyl)-3-(1-methylpyrazol-4-yl)sulfanylpropanamide?
The InChIKey is YIIOOFNSHBZJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4OS/c1-19-7-9(6-17-19)21-3-2-12(20)18-13-10(14)4-8(16)5-11(13)15/h4-7H,2-3,16H2,1H3,(H,18,20).
What are the key properties of N-(4-amino-2,6-dichlorophenyl)-3-(1-methylpyrazol-4-yl)sulfanylpropanamide?
N-(4-amino-2,6-dichlorophenyl)-3-(1-methylpyrazol-4-yl)sulfanylpropanamide has a molecular weight of 345.26 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2,6-dichlorophenyl)-3-(1-methylpyrazol-4-yl)sulfanylpropanamide is sourced from PubChem (CID 61384728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).