(2-oxo-2-piperidin-1-ylethyl) N-(diaminomethylidene)carbamimidothioate

C9H17N5OS — CID 83083118

IUPAC(2-oxo-2-piperidin-1-ylethyl) N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCC(=O)N1CCCCC1
InChIInChI=1S/C9H17N5OS/c10-8(11)13-9(12)16-6-7(15)14-4-2-1-3-5-14/h1-6H2,(H5,10,11,12,13)
InChIKeyARQMCQCJAWJPKA-UHFFFAOYSA-N
MW243.34 g/mol
LogP-0.06
Rot. Bonds2

About (2-oxo-2-piperidin-1-ylethyl) N-(diaminomethylidene)carbamimidothioate

(2-oxo-2-piperidin-1-ylethyl) N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083118) has the molecular formula C9H17N5OS and a molecular weight of 243.34 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) N-(diaminomethylidene)carbamimidothioate
PubChem CID83083118
Molecular FormulaC9H17N5OS
Molecular Weight243.34 g/mol
Exact Mass243.12
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCC(=O)N1CCCCC1
InChIInChI=1S/C9H17N5OS/c10-8(11)13-9(12)16-6-7(15)14-4-2-1-3-5-14/h1-6H2,(H5,10,11,12,13)
InChIKeyARQMCQCJAWJPKA-UHFFFAOYSA-N
XLogP-0.06
TPSA108.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 5-0.06
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'}

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Related Compounds

[1-(2-Oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] carbamimidothioate
CID 3088198
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] carbamimidothioate
CID 36521047
(2-Oxo-2-piperidin-1-ylethyl) carbamimidothioate
CID 36521079
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] carbamimidothioate
CID 47146460
[2-(2-Ethylpiperidin-1-yl)-2-oxoethyl] carbamimidothioate
CID 47146465
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] carbamimidothioate
CID 47146474
[2-(2-Methylpiperidin-1-yl)-2-oxoethyl] carbamimidothioate
CID 47146479
(1-Oxo-1-piperidin-1-ylpropan-2-yl) carbamimidothioate
CID 60641915
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] carbamimidothioate
CID 60722033
(1-oxo-1-piperidin-1-ylpropan-2-yl) N'-aminocarbamimidothioate
CID 77060288
(2-oxo-2-piperidin-1-ylethyl) N'-aminocarbamimidothioate
CID 77060937
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83082227

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) N-(diaminomethylidene)carbamimidothioate (CID 83083118) is (2-oxo-2-piperidin-1-ylethyl) N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCC(=O)N1CCCCC1.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) N-(diaminomethylidene)carbamimidothioate?
The InChIKey is ARQMCQCJAWJPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5OS/c10-8(11)13-9(12)16-6-7(15)14-4-2-1-3-5-14/h1-6H2,(H5,10,11,12,13).
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) N-(diaminomethylidene)carbamimidothioate?
(2-oxo-2-piperidin-1-ylethyl) N-(diaminomethylidene)carbamimidothioate has a molecular weight of 243.34 g/mol, XLogP of -0.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).