6-[(2-ethyl-2-methylsulfanylbutyl)amino]-2H-1,2,4-triazine-3,5-dione

C10H18N4O2S — CID 103704648

IUPAC6-[(2-ethyl-2-methylsulfanylbutyl)amino]-2H-1,2,4-triazine-3,5-dione
SMILESCCC(CC)(CNc1n[nH]c(=O)[nH]c1=O)SC
InChIInChI=1S/C10H18N4O2S/c1-4-10(5-2,17-3)6-11-7-8(15)12-9(16)14-13-7/h4-6H2,1-3H3,(H,11,13)(H2,12,14,15,16)
InChIKeyRXEIGTADUTWRMT-UHFFFAOYSA-N
MW258.35 g/mol
LogP0.79
Rot. Bonds6

About 6-[(2-ethyl-2-methylsulfanylbutyl)amino]-2H-1,2,4-triazine-3,5-dione

6-[(2-ethyl-2-methylsulfanylbutyl)amino]-2H-1,2,4-triazine-3,5-dione (PubChem CID 103704648) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 6-[(2-ethyl-2-methylsulfanylbutyl)amino]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(2-ethyl-2-methylsulfanylbutyl)amino]-2H-1,2,4-triazine-3,5-dione
PubChem CID103704648
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name6-[(2-ethyl-2-methylsulfanylbutyl)amino]-2H-1,2,4-triazine-3,5-dione
SMILESCCC(CC)(CNc1n[nH]c(=O)[nH]c1=O)SC
InChIInChI=1S/C10H18N4O2S/c1-4-10(5-2,17-3)6-11-7-8(15)12-9(16)14-13-7/h4-6H2,1-3H3,(H,11,13)(H2,12,14,15,16)
InChIKeyRXEIGTADUTWRMT-UHFFFAOYSA-N
XLogP0.79
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2-amino-2-ethylbutyl)amino]-2H-1,2,4-triazine-3,5-dione
CID 115306136
6-(3-methylpentan-2-ylamino)-2H-1,2,4-triazine-3,5-dione
CID 61397774
6-[3-(aminomethyl)pentan-3-ylamino]-2H-1,2,4-triazine-3,5-dione
CID 63760829
6-(3-ethylpentan-2-ylamino)-2H-1,2,4-triazine-3,5-dione
CID 63837460
6-[(2-methyl-3-methylsulfanylpropyl)amino]-2H-1,2,4-triazine-3,5-dione
CID 63965710
6-(3-methylsulfanylpropylamino)-2H-1,2,4-triazine-3,5-dione
CID 63966140
6-[4-(Aminomethyl)-4-methylsulfanylpiperidin-1-yl]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 65987682
6-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-2H-1,2,4-triazine-3,5-dione
CID 65990367
6-[(4-amino-2-ethylbutyl)amino]-2H-1,2,4-triazine-3,5-dione
CID 80313183
6-(thiolan-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione
CID 80403478
6-[(2-methylthiolan-2-yl)methylamino]-2H-1,2,4-triazine-3,5-dione
CID 80527797
6-[(3-methyl-2-propan-2-ylbutyl)amino]-2H-1,2,4-triazine-3,5-dione
CID 102914049

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethyl-2-methylsulfanylbutyl)amino]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(2-ethyl-2-methylsulfanylbutyl)amino]-2H-1,2,4-triazine-3,5-dione (CID 103704648) is 6-[(2-ethyl-2-methylsulfanylbutyl)amino]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(2-ethyl-2-methylsulfanylbutyl)amino]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(2-ethyl-2-methylsulfanylbutyl)amino]-2H-1,2,4-triazine-3,5-dione is CCC(CC)(CNc1n[nH]c(=O)[nH]c1=O)SC.
What is the InChIKey of 6-[(2-ethyl-2-methylsulfanylbutyl)amino]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is RXEIGTADUTWRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-4-10(5-2,17-3)6-11-7-8(15)12-9(16)14-13-7/h4-6H2,1-3H3,(H,11,13)(H2,12,14,15,16).
What are the key properties of 6-[(2-ethyl-2-methylsulfanylbutyl)amino]-2H-1,2,4-triazine-3,5-dione?
6-[(2-ethyl-2-methylsulfanylbutyl)amino]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 258.35 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethyl-2-methylsulfanylbutyl)amino]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 103704648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).