1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thian-4-amine

C9H16N4O2S — CID 106281595

IUPAC1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thian-4-amine
SMILESCC(NC1CCS(=O)(=O)CC1)c1ncn[nH]1
InChIInChI=1S/C9H16N4O2S/c1-7(9-10-6-11-13-9)12-8-2-4-16(14,15)5-3-8/h6-8,12H,2-5H2,1H3,(H,10,11,13)
InChIKeyDUCAETIJTUUHGV-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.03
Rot. Bonds3

About 1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thian-4-amine

1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thian-4-amine (PubChem CID 106281595) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is 1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thian-4-amine
PubChem CID106281595
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC Name1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thian-4-amine
SMILESCC(NC1CCS(=O)(=O)CC1)c1ncn[nH]1
InChIInChI=1S/C9H16N4O2S/c1-7(9-10-6-11-13-9)12-8-2-4-16(14,15)5-3-8/h6-8,12H,2-5H2,1H3,(H,10,11,13)
InChIKeyDUCAETIJTUUHGV-UHFFFAOYSA-N
XLogP0.03
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thian-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiane-4-sulfonamide
CID 103943224
4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclohexane-1-carboxylic acid
CID 112753670
1-methylsulfonyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]piperidin-4-amine
CID 114239296
4-propyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cycloheptan-1-amine
CID 106282309
ethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]piperidine-1-carboxylate
CID 106282268
6-fluoro-1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 106282275
2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexan-1-amine
CID 106281859
1-cyclopropyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103912459
1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine
CID 43511597
3-(4-methoxyphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclobutan-1-amine
CID 106281880
N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine
CID 81352385
1,1-dioxo-N-[(1S)-1-pyridin-3-ylethyl]thian-4-amine
CID 81406804

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thian-4-amine?
The IUPAC name of 1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thian-4-amine (CID 106281595) is 1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thian-4-amine?
The canonical SMILES for 1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thian-4-amine is CC(NC1CCS(=O)(=O)CC1)c1ncn[nH]1.
What is the InChIKey of 1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thian-4-amine?
The InChIKey is DUCAETIJTUUHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-7(9-10-6-11-13-9)12-8-2-4-16(14,15)5-3-8/h6-8,12H,2-5H2,1H3,(H,10,11,13).
What are the key properties of 1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thian-4-amine?
1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thian-4-amine has a molecular weight of 244.32 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thian-4-amine is sourced from PubChem (CID 106281595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).