N-(3-aminophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide

C14H16N4OS — CID 62268022

IUPACN-(3-aminophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
SMILESCc1ccnc(SCCC(=O)Nc2cccc(N)c2)n1
InChIInChI=1S/C14H16N4OS/c1-10-5-7-16-14(17-10)20-8-6-13(19)18-12-4-2-3-11(15)9-12/h2-5,7,9H,6,8,15H2,1H3,(H,18,19)
InChIKeyNUIDPVVDLRPEBG-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.49
Rot. Bonds5

About N-(3-aminophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide

N-(3-aminophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide (PubChem CID 62268022) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is N-(3-aminophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
PubChem CID62268022
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC NameN-(3-aminophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
SMILESCc1ccnc(SCCC(=O)Nc2cccc(N)c2)n1
InChIInChI=1S/C14H16N4OS/c1-10-5-7-16-14(17-10)20-8-6-13(19)18-12-4-2-3-11(15)9-12/h2-5,7,9H,6,8,15H2,1H3,(H,18,19)
InChIKeyNUIDPVVDLRPEBG-UHFFFAOYSA-N
XLogP2.49
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.49
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-(3-aminophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of N-(3-aminophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide (CID 62268022) is N-(3-aminophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(3-aminophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(3-aminophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide is Cc1ccnc(SCCC(=O)Nc2cccc(N)c2)n1.
What is the InChIKey of N-(3-aminophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is NUIDPVVDLRPEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-10-5-7-16-14(17-10)20-8-6-13(19)18-12-4-2-3-11(15)9-12/h2-5,7,9H,6,8,15H2,1H3,(H,18,19).
What are the key properties of N-(3-aminophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide?
N-(3-aminophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 288.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 62268022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).