6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2H-1,2,4-triazine-3,5-dione

C9H12N6O2S2 — CID 138015512

IUPAC6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2H-1,2,4-triazine-3,5-dione
SMILESCCCNc1nnc(SCc2n[nH]c(=O)[nH]c2=O)s1
InChIInChI=1S/C9H12N6O2S2/c1-2-3-10-8-14-15-9(19-8)18-4-5-6(16)11-7(17)13-12-5/h2-4H2,1H3,(H,10,14)(H2,11,13,16,17)
InChIKeySWRTYXKVRKIRKN-UHFFFAOYSA-N
MW300.37 g/mol
LogP0.42
Rot. Bonds6

About 6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2H-1,2,4-triazine-3,5-dione

6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2H-1,2,4-triazine-3,5-dione (PubChem CID 138015512) has the molecular formula C9H12N6O2S2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2H-1,2,4-triazine-3,5-dione
PubChem CID138015512
Molecular FormulaC9H12N6O2S2
Molecular Weight300.37 g/mol
Exact Mass300.05
IUPAC Name6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2H-1,2,4-triazine-3,5-dione
SMILESCCCNc1nnc(SCc2n[nH]c(=O)[nH]c2=O)s1
InChIInChI=1S/C9H12N6O2S2/c1-2-3-10-8-14-15-9(19-8)18-4-5-6(16)11-7(17)13-12-5/h2-4H2,1H3,(H,10,14)(H2,11,13,16,17)
InChIKeySWRTYXKVRKIRKN-UHFFFAOYSA-N
XLogP0.42
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2H-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

N-propyl-5-(pyrimidin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 119047027
6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 8911520
N,N-diethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 47115255
5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 119041692
5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80614268
propan-2-yl 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 37042715
N-[5-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 46390517
N-pentan-2-yl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 47115257
(2S)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9378718
5-[2-(benzenesulfonyl)ethylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 37161996
1-(4-methylpiperidin-1-yl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 32614506
N-cyclohexyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46826483

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2H-1,2,4-triazine-3,5-dione (CID 138015512) is 6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2H-1,2,4-triazine-3,5-dione is CCCNc1nnc(SCc2n[nH]c(=O)[nH]c2=O)s1.
What is the InChIKey of 6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is SWRTYXKVRKIRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2S2/c1-2-3-10-8-14-15-9(19-8)18-4-5-6(16)11-7(17)13-12-5/h2-4H2,1H3,(H,10,14)(H2,11,13,16,17).
What are the key properties of 6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2H-1,2,4-triazine-3,5-dione?
6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 300.37 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 138015512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).