1-methyl-1-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]urea

C9H16N6OS — CID 823327

IUPAC1-methyl-1-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]urea
SMILESCSc1nc(NC(C)C)nc(N(C)C(N)=O)n1
InChIInChI=1S/C9H16N6OS/c1-5(2)11-7-12-8(15(3)6(10)16)14-9(13-7)17-4/h5H,1-4H3,(H2,10,16)(H,11,12,13,14)
InChIKeyHISCMPBRYSGNJV-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.93
Rot. Bonds4

About 1-methyl-1-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]urea

1-methyl-1-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]urea (PubChem CID 823327) has the molecular formula C9H16N6OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-methyl-1-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]urea.

Molecular Properties

Compound Name1-methyl-1-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]urea
PubChem CID823327
Molecular FormulaC9H16N6OS
Molecular Weight256.33 g/mol
Exact Mass256.11
IUPAC Name1-methyl-1-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]urea
SMILESCSc1nc(NC(C)C)nc(N(C)C(N)=O)n1
InChIInChI=1S/C9H16N6OS/c1-5(2)11-7-12-8(15(3)6(10)16)14-9(13-7)17-4/h5H,1-4H3,(H2,10,16)(H,11,12,13,14)
InChIKeyHISCMPBRYSGNJV-UHFFFAOYSA-N
XLogP0.93
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]urea?
The IUPAC name of 1-methyl-1-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]urea (CID 823327) is 1-methyl-1-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]urea.
What is the SMILES notation for 1-methyl-1-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]urea?
The canonical SMILES for 1-methyl-1-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]urea is CSc1nc(NC(C)C)nc(N(C)C(N)=O)n1.
What is the InChIKey of 1-methyl-1-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]urea?
The InChIKey is HISCMPBRYSGNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6OS/c1-5(2)11-7-12-8(15(3)6(10)16)14-9(13-7)17-4/h5H,1-4H3,(H2,10,16)(H,11,12,13,14).
What are the key properties of 1-methyl-1-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]urea?
1-methyl-1-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]urea has a molecular weight of 256.33 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]urea is sourced from PubChem (CID 823327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).