N-(3-amino-4-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide

C14H15ClN4OS — CID 62268721

IUPACN-(3-amino-4-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide
SMILESCc1ccnc(SC(C)C(=O)Nc2ccc(Cl)c(N)c2)n1
InChIInChI=1S/C14H15ClN4OS/c1-8-5-6-17-14(18-8)21-9(2)13(20)19-10-3-4-11(15)12(16)7-10/h3-7,9H,16H2,1-2H3,(H,19,20)
InChIKeyYPZDBTYXUYOXIB-UHFFFAOYSA-N
MW322.82 g/mol
LogP3.14
Rot. Bonds4

About N-(3-amino-4-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide

N-(3-amino-4-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide (PubChem CID 62268721) has the molecular formula C14H15ClN4OS and a molecular weight of 322.82 g/mol. Its IUPAC name is N-(3-amino-4-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-amino-4-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide
PubChem CID62268721
Molecular FormulaC14H15ClN4OS
Molecular Weight322.82 g/mol
Exact Mass322.07
IUPAC NameN-(3-amino-4-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide
SMILESCc1ccnc(SC(C)C(=O)Nc2ccc(Cl)c(N)c2)n1
InChIInChI=1S/C14H15ClN4OS/c1-8-5-6-17-14(18-8)21-9(2)13(20)19-10-3-4-11(15)12(16)7-10/h3-7,9H,16H2,1-2H3,(H,19,20)
InChIKeyYPZDBTYXUYOXIB-UHFFFAOYSA-N
XLogP3.14
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 53.14
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-4-chlorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 43104704
N-(3-amino-4-chlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 62269428
N-(3-amino-4-chlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropanamide
CID 62409917
N-(3-cyanophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 62268560
(2R)-N-(3-chloro-4-fluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 41417259
(2S)-2-(4-methylpyrimidin-2-yl)sulfanyl-N-propylpropanamide
CID 96510593
(2R)-N-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 975208
N-(3-amino-4-chlorophenyl)-2-(2-hydroxyethylsulfanyl)propanamide
CID 43617429
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 46601417
N-(3-amino-4-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propanamide
CID 66139195
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 46519193
N-(3-chloro-4-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 43022541

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of N-(3-amino-4-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide (CID 62268721) is N-(3-amino-4-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(3-amino-4-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(3-amino-4-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide is Cc1ccnc(SC(C)C(=O)Nc2ccc(Cl)c(N)c2)n1.
What is the InChIKey of N-(3-amino-4-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is YPZDBTYXUYOXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4OS/c1-8-5-6-17-14(18-8)21-9(2)13(20)19-10-3-4-11(15)12(16)7-10/h3-7,9H,16H2,1-2H3,(H,19,20).
What are the key properties of N-(3-amino-4-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide?
N-(3-amino-4-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 322.82 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 62268721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).