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

C19H20N6OS — CID 112777620

IUPACN-benzhydryl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-methylacetamide
SMILESCN(C(=O)CSc1nc(N)nc(N)n1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20N6OS/c1-25(15(26)12-27-19-23-17(20)22-18(21)24-19)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,16H,12H2,1H3,(H4,20,21,22,23,24)
InChIKeyMFTXPYBLLSXLOL-UHFFFAOYSA-N
MW380.48 g/mol
LogP2.38
Rot. Bonds6

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

N-benzhydryl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-methylacetamide (PubChem CID 112777620) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is N-benzhydryl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-methylacetamide
PubChem CID112777620
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC NameN-benzhydryl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-methylacetamide
SMILESCN(C(=O)CSc1nc(N)nc(N)n1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20N6OS/c1-25(15(26)12-27-19-23-17(20)22-18(21)24-19)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,16H,12H2,1H3,(H4,20,21,22,23,24)
InChIKeyMFTXPYBLLSXLOL-UHFFFAOYSA-N
XLogP2.38
TPSA111.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-benzhydryl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-methylacetamide (CID 112777620) is N-benzhydryl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-benzhydryl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-benzhydryl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-methylacetamide is CN(C(=O)CSc1nc(N)nc(N)n1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-methylacetamide?
The InChIKey is MFTXPYBLLSXLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-25(15(26)12-27-19-23-17(20)22-18(21)24-19)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,16H,12H2,1H3,(H4,20,21,22,23,24).
What are the key properties of N-benzhydryl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-methylacetamide?
N-benzhydryl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-methylacetamide has a molecular weight of 380.48 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 112777620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).