2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide

C13H22N6OS — CID 11916666

IUPAC2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CSc1nc(N)nc(N)n1
InChIInChI=1S/C13H22N6OS/c1-7-4-3-5-9(8(7)2)16-10(20)6-21-13-18-11(14)17-12(15)19-13/h7-9H,3-6H2,1-2H3,(H,16,20)(H4,14,15,17,18,19)/t7-,8-,9+/m1/s1
InChIKeyQDRUGSFSAWFUGR-HLTSFMKQSA-N
MW310.43 g/mol
LogP1.07
Rot. Bonds4

About 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide

2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 11916666) has the molecular formula C13H22N6OS and a molecular weight of 310.43 g/mol. Its IUPAC name is 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
PubChem CID11916666
Molecular FormulaC13H22N6OS
Molecular Weight310.43 g/mol
Exact Mass310.16
IUPAC Name2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CSc1nc(N)nc(N)n1
InChIInChI=1S/C13H22N6OS/c1-7-4-3-5-9(8(7)2)16-10(20)6-21-13-18-11(14)17-12(15)19-13/h7-9H,3-6H2,1-2H3,(H,16,20)(H4,14,15,17,18,19)/t7-,8-,9+/m1/s1
InChIKeyQDRUGSFSAWFUGR-HLTSFMKQSA-N
XLogP1.07
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 73140562
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 137097505
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 7415761
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 4832445
N-(2-methylcyclohexyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 5151351
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(2,3-dimethylcyclohexyl)acetamide
CID 3642937
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 7499903
N-(2,3-dimethylcyclohexyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 4099833
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 11906066
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 11917860
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2693147
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7474484

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide (CID 11916666) is 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CSc1nc(N)nc(N)n1.
What is the InChIKey of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is QDRUGSFSAWFUGR-HLTSFMKQSA-N. The full InChI is InChI=1S/C13H22N6OS/c1-7-4-3-5-9(8(7)2)16-10(20)6-21-13-18-11(14)17-12(15)19-13/h7-9H,3-6H2,1-2H3,(H,16,20)(H4,14,15,17,18,19)/t7-,8-,9+/m1/s1.
What are the key properties of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 310.43 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 11916666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).