2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide

C16H22N6OS — CID 8970304

IUPAC2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide
SMILESCC[C@H](C)NC(=O)CSCc1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C16H22N6OS/c1-3-11(2)18-14(23)10-24-9-13-20-15(17)22-16(21-13)19-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,18,23)(H3,17,19,20,21,22)/t11-/m0/s1
InChIKeyLGPZCHSKKUYYEX-NSHDSACASA-N
MW346.46 g/mol
LogP2.35
Rot. Bonds8

About 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide

2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide (PubChem CID 8970304) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide
PubChem CID8970304
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide
SMILESCC[C@H](C)NC(=O)CSCc1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C16H22N6OS/c1-3-11(2)18-14(23)10-24-9-13-20-15(17)22-16(21-13)19-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,18,23)(H3,17,19,20,21,22)/t11-/m0/s1
InChIKeyLGPZCHSKKUYYEX-NSHDSACASA-N
XLogP2.35
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide?
The IUPAC name of 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide (CID 8970304) is 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide.
What is the SMILES notation for 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide?
The canonical SMILES for 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide is CC[C@H](C)NC(=O)CSCc1nc(N)nc(Nc2ccccc2)n1.
What is the InChIKey of 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide?
The InChIKey is LGPZCHSKKUYYEX-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N6OS/c1-3-11(2)18-14(23)10-24-9-13-20-15(17)22-16(21-13)19-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,18,23)(H3,17,19,20,21,22)/t11-/m0/s1.
What are the key properties of 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide?
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide has a molecular weight of 346.46 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide is sourced from PubChem (CID 8970304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).