2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N-(4-methylphenyl)acetamide

C13H17N5OS+2 — CID 4066646

IUPAC2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2[nH+]c(N)cc(N)[nH+]2)cc1
InChIInChI=1S/C13H15N5OS/c1-8-2-4-9(5-3-8)16-12(19)7-20-13-17-10(14)6-11(15)18-13/h2-6H,7H2,1H3,(H,16,19)(H4,14,15,17,18)/p+2
InChIKeySAPHUPBUVMLFAA-UHFFFAOYSA-P
MW291.38 g/mol
LogP0.52
Rot. Bonds4

About 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N-(4-methylphenyl)acetamide

2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 4066646) has the molecular formula C13H17N5OS+2 and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID4066646
Molecular FormulaC13H17N5OS+2
Molecular Weight291.38 g/mol
Exact Mass291.11
IUPAC Name2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2[nH+]c(N)cc(N)[nH+]2)cc1
InChIInChI=1S/C13H15N5OS/c1-8-2-4-9(5-3-8)16-12(19)7-20-13-17-10(14)6-11(15)18-13/h2-6H,7H2,1H3,(H,16,19)(H4,14,15,17,18)/p+2
InChIKeySAPHUPBUVMLFAA-UHFFFAOYSA-P
XLogP0.52
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-amino-3-methylphenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 79147675
2-(2-amino-4-fluorophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 43304409
2-(4-amino-2-fluorophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 43303862
2-(5-amino-2-methylphenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 79141243
2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 6954246
N-(4-fluorophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 2824699
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
2-(3-acetamidophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 18901028
2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 911685
N-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 8752896
N-(4-anilinophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 1244966
2-(1-ethylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 42253982

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N-(4-methylphenyl)acetamide (CID 4066646) is 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2[nH+]c(N)cc(N)[nH+]2)cc1.
What is the InChIKey of 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is SAPHUPBUVMLFAA-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H15N5OS/c1-8-2-4-9(5-3-8)16-12(19)7-20-13-17-10(14)6-11(15)18-13/h2-6H,7H2,1H3,(H,16,19)(H4,14,15,17,18)/p+2.
What are the key properties of 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N-(4-methylphenyl)acetamide?
2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 291.38 g/mol, XLogP of 0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 4066646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).