[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate

C11H21N5OS — CID 83082246

IUPAC[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(=O)N1CCCCC1CC
InChIInChI=1S/C11H21N5OS/c1-2-8-5-3-4-6-16(8)9(17)7-18-11(14)15-10(12)13/h8H,2-7H2,1H3,(H5,12,13,14,15)
InChIKeyYURUCGPREMMUCP-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.72
Rot. Bonds3

About [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate

[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082246) has the molecular formula C11H21N5OS and a molecular weight of 271.39 g/mol. Its IUPAC name is [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
PubChem CID83082246
Molecular FormulaC11H21N5OS
Molecular Weight271.39 g/mol
Exact Mass271.15
IUPAC Name[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(=O)N1CCCCC1CC
InChIInChI=1S/C11H21N5OS/c1-2-8-5-3-4-6-16(8)9(17)7-18-11(14)15-10(12)13/h8H,2-7H2,1H3,(H5,12,13,14,15)
InChIKeyYURUCGPREMMUCP-UHFFFAOYSA-N
XLogP0.72
TPSA108.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate 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-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834
1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705
3-(2-ethylpiperidin-1-yl)-3-oxopropanethioamide
CID 43266603
3-cyclohexyl-1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 890408
1-(2-ethylpiperidin-1-yl)pentan-1-one
CID 3041221
2-(2-aminocyclohexyl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 55116461
2-chloro-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7628883
2-(1-aminopropan-2-ylsulfanyl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 66220336
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83083502
2-(4-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 43299054
1-(2-ethylazepan-1-yl)-3-methoxypropan-1-one
CID 167776443
4-(2-ethylazepan-1-yl)-4-oxobutanoic acid
CID 115910484

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (CID 83082246) is [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCC(=O)N1CCCCC1CC.
What is the InChIKey of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is YURUCGPREMMUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5OS/c1-2-8-5-3-4-6-16(8)9(17)7-18-11(14)15-10(12)13/h8H,2-7H2,1H3,(H5,12,13,14,15).
What are the key properties of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 271.39 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).