N'-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]benzohydrazide

C21H20N4O2S — CID 8731420

IUPACN'-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]benzohydrazide
SMILESCc1cc(-c2ccccc2)nc(S[C@@H](C)C(=O)NNC(=O)c2ccccc2)n1
InChIInChI=1S/C21H20N4O2S/c1-14-13-18(16-9-5-3-6-10-16)23-21(22-14)28-15(2)19(26)24-25-20(27)17-11-7-4-8-12-17/h3-13,15H,1-2H3,(H,24,26)(H,25,27)/t15-/m0/s1
InChIKeyALWHNHZGAPQJHS-HNNXBMFYSA-N
MW392.48 g/mol
LogP3.39
Rot. Bonds5

About N'-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]benzohydrazide

N'-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]benzohydrazide (PubChem CID 8731420) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N'-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]benzohydrazide.

Molecular Properties

Compound NameN'-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]benzohydrazide
PubChem CID8731420
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN'-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]benzohydrazide
SMILESCc1cc(-c2ccccc2)nc(S[C@@H](C)C(=O)NNC(=O)c2ccccc2)n1
InChIInChI=1S/C21H20N4O2S/c1-14-13-18(16-9-5-3-6-10-16)23-21(22-14)28-15(2)19(26)24-25-20(27)17-11-7-4-8-12-17/h3-13,15H,1-2H3,(H,24,26)(H,25,27)/t15-/m0/s1
InChIKeyALWHNHZGAPQJHS-HNNXBMFYSA-N
XLogP3.39
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]carbamate
CID 8512446
(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(2R)-2-phenylpropyl]propanamide
CID 8731155
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
CID 8731031
(2S)-N-(benzylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
CID 8512732
N'-[(2R)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanoyl]benzohydrazide
CID 8956006
(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
CID 8512560
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1,2-diphenylethanone
CID 5177649
(2R)-N-(cyclohexylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
CID 8731025
(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
CID 34319696
N'-[(2S)-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoyl]benzohydrazide
CID 9059598
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
CID 3059947
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 976741

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]benzohydrazide?
The IUPAC name of N'-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]benzohydrazide (CID 8731420) is N'-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]benzohydrazide.
What is the SMILES notation for N'-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]benzohydrazide?
The canonical SMILES for N'-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]benzohydrazide is Cc1cc(-c2ccccc2)nc(S[C@@H](C)C(=O)NNC(=O)c2ccccc2)n1.
What is the InChIKey of N'-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]benzohydrazide?
The InChIKey is ALWHNHZGAPQJHS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-14-13-18(16-9-5-3-6-10-16)23-21(22-14)28-15(2)19(26)24-25-20(27)17-11-7-4-8-12-17/h3-13,15H,1-2H3,(H,24,26)(H,25,27)/t15-/m0/s1.
What are the key properties of N'-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]benzohydrazide?
N'-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]benzohydrazide has a molecular weight of 392.48 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]benzohydrazide is sourced from PubChem (CID 8731420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).