11-amino-5,8,12-trioxo-1,4,7-triazacyclotridecane-2-carbothioic S-acid

C11H18N4O4S — CID 59917688

IUPAC11-amino-5,8,12-trioxo-1,4,7-triazacyclotridecane-2-carbothioic S-acid
SMILESNC1CCC(=O)NCC(=O)NCC(C(=O)S)NCC1=O
InChIInChI=1S/C11H18N4O4S/c12-6-1-2-9(17)15-5-10(18)14-3-7(11(19)20)13-4-8(6)16/h6-7,13H,1-5,12H2,(H,14,18)(H,15,17)(H,19,20)
InChIKeyVEQJOSNNBPWDNT-UHFFFAOYSA-N
MW302.36 g/mol
LogP-2.68
Rot. Bonds1

About 11-amino-5,8,12-trioxo-1,4,7-triazacyclotridecane-2-carbothioic S-acid

11-amino-5,8,12-trioxo-1,4,7-triazacyclotridecane-2-carbothioic S-acid (PubChem CID 59917688) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is 11-amino-5,8,12-trioxo-1,4,7-triazacyclotridecane-2-carbothioic S-acid.

Molecular Properties

Compound Name11-amino-5,8,12-trioxo-1,4,7-triazacyclotridecane-2-carbothioic S-acid
PubChem CID59917688
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Name11-amino-5,8,12-trioxo-1,4,7-triazacyclotridecane-2-carbothioic S-acid
SMILESNC1CCC(=O)NCC(=O)NCC(C(=O)S)NCC1=O
InChIInChI=1S/C11H18N4O4S/c12-6-1-2-9(17)15-5-10(18)14-3-7(11(19)20)13-4-8(6)16/h6-7,13H,1-5,12H2,(H,14,18)(H,15,17)(H,19,20)
InChIKeyVEQJOSNNBPWDNT-UHFFFAOYSA-N
XLogP-2.68
TPSA130.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 5-2.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

11-amino-3,10,14-trioxo-1,4,8-triazacyclotetradecane-7-carboxylic acid
CID 59917668
7-amino-2-(2-hydroxyacetyl)-1,4-diazonane-5,8-dione
CID 59148307
8-amino-1,4-diazonane-2,5-dione
CID 20847830
11-amino-7-(oxomethyl)-1,4,8-triazacyclododecane-2,5,10-trione;sulfanide;yttrium
CID 59917702
11-amino-7-(oxomethyl)-1,4,8-triazacyclotridecane-3,10,13-trione;yttrium
CID 59917667
tert-butyl 5-oxopiperazine-2-carboxylate
CID 103846290
6-amino-1,4-diazepane-2,5-dione
CID 175997562
(5S)-5-aminopiperidin-2-one;hydrochloride
CID 42614518
5-aminopiperidin-2-one;hydrochloride
CID 47002940
6-oxopiperidine-3-carbohydrazide
CID 126970948
N-ethyl-N-methyl-5-oxopiperazine-2-carboxamide
CID 107433774
methyl 2-[(5-oxopiperazine-2-carbonyl)amino]propanoate
CID 107436041

Frequently Asked Questions

What is the IUPAC name of 11-amino-5,8,12-trioxo-1,4,7-triazacyclotridecane-2-carbothioic S-acid?
The IUPAC name of 11-amino-5,8,12-trioxo-1,4,7-triazacyclotridecane-2-carbothioic S-acid (CID 59917688) is 11-amino-5,8,12-trioxo-1,4,7-triazacyclotridecane-2-carbothioic S-acid.
What is the SMILES notation for 11-amino-5,8,12-trioxo-1,4,7-triazacyclotridecane-2-carbothioic S-acid?
The canonical SMILES for 11-amino-5,8,12-trioxo-1,4,7-triazacyclotridecane-2-carbothioic S-acid is NC1CCC(=O)NCC(=O)NCC(C(=O)S)NCC1=O.
What is the InChIKey of 11-amino-5,8,12-trioxo-1,4,7-triazacyclotridecane-2-carbothioic S-acid?
The InChIKey is VEQJOSNNBPWDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S/c12-6-1-2-9(17)15-5-10(18)14-3-7(11(19)20)13-4-8(6)16/h6-7,13H,1-5,12H2,(H,14,18)(H,15,17)(H,19,20).
What are the key properties of 11-amino-5,8,12-trioxo-1,4,7-triazacyclotridecane-2-carbothioic S-acid?
11-amino-5,8,12-trioxo-1,4,7-triazacyclotridecane-2-carbothioic S-acid has a molecular weight of 302.36 g/mol, XLogP of -2.68, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-5,8,12-trioxo-1,4,7-triazacyclotridecane-2-carbothioic S-acid is sourced from PubChem (CID 59917688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).