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

C12H12BrFN6OS — CID 40953714

IUPAC(2S)-N-(4-bromo-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nc(N)nc(N)n1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H12BrFN6OS/c1-5(22-12-19-10(15)18-11(16)20-12)9(21)17-8-3-2-6(13)4-7(8)14/h2-5H,1H3,(H,17,21)(H4,15,16,18,19,20)/t5-/m0/s1
InChIKeyHKBIVQQJDWYKLZ-YFKPBYRVSA-N
MW387.24 g/mol
LogP2.06
Rot. Bonds4

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

(2S)-N-(4-bromo-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide (PubChem CID 40953714) has the molecular formula C12H12BrFN6OS and a molecular weight of 387.24 g/mol. Its IUPAC name is (2S)-N-(4-bromo-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromo-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
PubChem CID40953714
Molecular FormulaC12H12BrFN6OS
Molecular Weight387.24 g/mol
Exact Mass386.00
IUPAC Name(2S)-N-(4-bromo-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nc(N)nc(N)n1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H12BrFN6OS/c1-5(22-12-19-10(15)18-11(16)20-12)9(21)17-8-3-2-6(13)4-7(8)14/h2-5H,1H3,(H,17,21)(H4,15,16,18,19,20)/t5-/m0/s1
InChIKeyHKBIVQQJDWYKLZ-YFKPBYRVSA-N
XLogP2.06
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 8985865
(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 8985849
(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 41037714
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 17400774
2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide
CID 18894169
N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 84876363
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide
CID 8949236
2-amino-N-(4-bromo-2-fluorophenyl)propanamide
CID 24708230
(2S)-N-(4-bromo-2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40665575
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 8985827
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 7415744
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide
CID 112777638

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromo-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-bromo-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide (CID 40953714) is (2S)-N-(4-bromo-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-bromo-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-bromo-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide is C[C@H](Sc1nc(N)nc(N)n1)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of (2S)-N-(4-bromo-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide?
The InChIKey is HKBIVQQJDWYKLZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C12H12BrFN6OS/c1-5(22-12-19-10(15)18-11(16)20-12)9(21)17-8-3-2-6(13)4-7(8)14/h2-5H,1H3,(H,17,21)(H4,15,16,18,19,20)/t5-/m0/s1.
What are the key properties of (2S)-N-(4-bromo-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide?
(2S)-N-(4-bromo-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide has a molecular weight of 387.24 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromo-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 40953714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).