N-(3-amino-2-methylphenyl)-2-pyrimidin-2-ylsulfanylpropanamide

C14H16N4OS — CID 43188427

IUPACN-(3-amino-2-methylphenyl)-2-pyrimidin-2-ylsulfanylpropanamide
SMILESCc1c(N)cccc1NC(=O)C(C)Sc1ncccn1
InChIInChI=1S/C14H16N4OS/c1-9-11(15)5-3-6-12(9)18-13(19)10(2)20-14-16-7-4-8-17-14/h3-8,10H,15H2,1-2H3,(H,18,19)
InChIKeyFHDJLCPZQKQBST-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.49
Rot. Bonds4

About N-(3-amino-2-methylphenyl)-2-pyrimidin-2-ylsulfanylpropanamide

N-(3-amino-2-methylphenyl)-2-pyrimidin-2-ylsulfanylpropanamide (PubChem CID 43188427) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is N-(3-amino-2-methylphenyl)-2-pyrimidin-2-ylsulfanylpropanamide.

Molecular Properties

Compound NameN-(3-amino-2-methylphenyl)-2-pyrimidin-2-ylsulfanylpropanamide
PubChem CID43188427
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC NameN-(3-amino-2-methylphenyl)-2-pyrimidin-2-ylsulfanylpropanamide
SMILESCc1c(N)cccc1NC(=O)C(C)Sc1ncccn1
InChIInChI=1S/C14H16N4OS/c1-9-11(15)5-3-6-12(9)18-13(19)10(2)20-14-16-7-4-8-17-14/h3-8,10H,15H2,1-2H3,(H,18,19)
InChIKeyFHDJLCPZQKQBST-UHFFFAOYSA-N
XLogP2.49
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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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Related Compounds

N-(3-amino-2-methylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propanamide
CID 107779802
N-(3-amino-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 115382819
N-(3-amino-2-methylphenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 106922306
N-(3-amino-2-methylphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 62897712
N-(3-amino-2-methylphenyl)-2-(2-methylimidazol-1-yl)propanamide
CID 16782472
N-(2,5-dichlorophenyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 18075928
(2S)-N-(2-chloro-3-pyridinyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735108
(2S)-N-carbamoyl-2-pyrimidin-2-ylsulfanylpropanamide
CID 8024239
N-(3-amino-2-methylphenyl)-2-(diethylamino)propanamide
CID 16779035
(3-amino-2-methylphenyl)urea
CID 16770559
N-(2,3-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 86919460
N-[(4-methylphenyl)methyl]-2-pyrimidin-2-ylsulfanylpropanamide
CID 47119370

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylphenyl)-2-pyrimidin-2-ylsulfanylpropanamide?
The IUPAC name of N-(3-amino-2-methylphenyl)-2-pyrimidin-2-ylsulfanylpropanamide (CID 43188427) is N-(3-amino-2-methylphenyl)-2-pyrimidin-2-ylsulfanylpropanamide.
What is the SMILES notation for N-(3-amino-2-methylphenyl)-2-pyrimidin-2-ylsulfanylpropanamide?
The canonical SMILES for N-(3-amino-2-methylphenyl)-2-pyrimidin-2-ylsulfanylpropanamide is Cc1c(N)cccc1NC(=O)C(C)Sc1ncccn1.
What is the InChIKey of N-(3-amino-2-methylphenyl)-2-pyrimidin-2-ylsulfanylpropanamide?
The InChIKey is FHDJLCPZQKQBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-9-11(15)5-3-6-12(9)18-13(19)10(2)20-14-16-7-4-8-17-14/h3-8,10H,15H2,1-2H3,(H,18,19).
What are the key properties of N-(3-amino-2-methylphenyl)-2-pyrimidin-2-ylsulfanylpropanamide?
N-(3-amino-2-methylphenyl)-2-pyrimidin-2-ylsulfanylpropanamide has a molecular weight of 288.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylphenyl)-2-pyrimidin-2-ylsulfanylpropanamide is sourced from PubChem (CID 43188427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).