(2R)-N-(benzylcarbamoyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide

C14H17N7O2S — CID 8985972

IUPAC(2R)-N-(benzylcarbamoyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nc(N)nc(N)n1)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C14H17N7O2S/c1-8(24-14-20-11(15)19-12(16)21-14)10(22)18-13(23)17-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,17,18,22,23)(H4,15,16,19,20,21)/t8-/m1/s1
InChIKeyOIEDOOUALYXKBQ-MRVPVSSYSA-N
MW347.40 g/mol
LogP0.54
Rot. Bonds5

About (2R)-N-(benzylcarbamoyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide

(2R)-N-(benzylcarbamoyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide (PubChem CID 8985972) has the molecular formula C14H17N7O2S and a molecular weight of 347.40 g/mol. Its IUPAC name is (2R)-N-(benzylcarbamoyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(benzylcarbamoyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
PubChem CID8985972
Molecular FormulaC14H17N7O2S
Molecular Weight347.40 g/mol
Exact Mass347.12
IUPAC Name(2R)-N-(benzylcarbamoyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nc(N)nc(N)n1)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C14H17N7O2S/c1-8(24-14-20-11(15)19-12(16)21-14)10(22)18-13(23)17-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,17,18,22,23)(H4,15,16,19,20,21)/t8-/m1/s1
InChIKeyOIEDOOUALYXKBQ-MRVPVSSYSA-N
XLogP0.54
TPSA148.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(benzylcarbamoyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(benzylcarbamoyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide (CID 8985972) is (2R)-N-(benzylcarbamoyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(benzylcarbamoyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(benzylcarbamoyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide is C[C@@H](Sc1nc(N)nc(N)n1)C(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of (2R)-N-(benzylcarbamoyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide?
The InChIKey is OIEDOOUALYXKBQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H17N7O2S/c1-8(24-14-20-11(15)19-12(16)21-14)10(22)18-13(23)17-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,17,18,22,23)(H4,15,16,19,20,21)/t8-/m1/s1.
What are the key properties of (2R)-N-(benzylcarbamoyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide?
(2R)-N-(benzylcarbamoyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide has a molecular weight of 347.40 g/mol, XLogP of 0.54, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(benzylcarbamoyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 8985972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).