(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide

C13H16N6OS — CID 41176312

IUPAC(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide
SMILESCC[C@H](Sc1nc(N)nc(N)n1)C(=O)Nc1ccccc1
InChIInChI=1S/C13H16N6OS/c1-2-9(10(20)16-8-6-4-3-5-7-8)21-13-18-11(14)17-12(15)19-13/h3-7,9H,2H2,1H3,(H,16,20)(H4,14,15,17,18,19)/t9-/m0/s1
InChIKeyMQXFTPMUYHZJSI-VIFPVBQESA-N
MW304.38 g/mol
LogP1.55
Rot. Bonds5

About (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide

(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide (PubChem CID 41176312) has the molecular formula C13H16N6OS and a molecular weight of 304.38 g/mol. Its IUPAC name is (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide
PubChem CID41176312
Molecular FormulaC13H16N6OS
Molecular Weight304.38 g/mol
Exact Mass304.11
IUPAC Name(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide
SMILESCC[C@H](Sc1nc(N)nc(N)n1)C(=O)Nc1ccccc1
InChIInChI=1S/C13H16N6OS/c1-2-9(10(20)16-8-6-4-3-5-7-8)21-13-18-11(14)17-12(15)19-13/h3-7,9H,2H2,1H3,(H,16,20)(H4,14,15,17,18,19)/t9-/m0/s1
InChIKeyMQXFTPMUYHZJSI-VIFPVBQESA-N
XLogP1.55
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide
CID 112777638
(2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
CID 7345794
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N,2-diphenylacetamide
CID 40881785
N-(4-bromophenyl)-2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]butanamide
CID 21371575
ethyl 4-amino-2-[(2R)-1-anilino-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 7346109
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide
CID 21232397
N-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 18134460
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 17017883
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
CID 18158323
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-methylphenyl)butanamide
CID 23858334
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)butanamide
CID 23942179
N-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
CID 21233629

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide?
The IUPAC name of (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide (CID 41176312) is (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide.
What is the SMILES notation for (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide?
The canonical SMILES for (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide is CC[C@H](Sc1nc(N)nc(N)n1)C(=O)Nc1ccccc1.
What is the InChIKey of (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide?
The InChIKey is MQXFTPMUYHZJSI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N6OS/c1-2-9(10(20)16-8-6-4-3-5-7-8)21-13-18-11(14)17-12(15)19-13/h3-7,9H,2H2,1H3,(H,16,20)(H4,14,15,17,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide?
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide has a molecular weight of 304.38 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide is sourced from PubChem (CID 41176312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).