5-(5-oxohexylcarbamothioylamino)pentane-1-sulfinate

C12H23N2O3S2- — CID 175277259

IUPAC5-(5-oxohexylcarbamothioylamino)pentane-1-sulfinate
SMILESCC(=O)CCCCNC(=S)NCCCCCS(=O)[O-]
InChIInChI=1S/C12H24N2O3S2/c1-11(15)7-3-5-9-14-12(18)13-8-4-2-6-10-19(16)17/h2-10H2,1H3,(H,16,17)(H2,13,14,18)/p-1
InChIKeyIYQGHIPJHFOAOZ-UHFFFAOYSA-M
MW307.46 g/mol
LogP1.26
Rot. Bonds11

About 5-(5-oxohexylcarbamothioylamino)pentane-1-sulfinate

5-(5-oxohexylcarbamothioylamino)pentane-1-sulfinate (PubChem CID 175277259) has the molecular formula C12H23N2O3S2- and a molecular weight of 307.46 g/mol. Its IUPAC name is 5-(5-oxohexylcarbamothioylamino)pentane-1-sulfinate.

Molecular Properties

Compound Name5-(5-oxohexylcarbamothioylamino)pentane-1-sulfinate
PubChem CID175277259
Molecular FormulaC12H23N2O3S2-
Molecular Weight307.46 g/mol
Exact Mass307.12
IUPAC Name5-(5-oxohexylcarbamothioylamino)pentane-1-sulfinate
SMILESCC(=O)CCCCNC(=S)NCCCCCS(=O)[O-]
InChIInChI=1S/C12H24N2O3S2/c1-11(15)7-3-5-9-14-12(18)13-8-4-2-6-10-19(16)17/h2-10H2,1H3,(H,16,17)(H2,13,14,18)/p-1
InChIKeyIYQGHIPJHFOAOZ-UHFFFAOYSA-M
XLogP1.26
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(5-oxohexylcarbamothioylamino)pentane-1-sulfinate 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

1,3-bis(5-oxohexyl)thiourea
CID 56598326
6-(methylcarbamoylamino)hexane-1-sulfinate
CID 148533155
N-(8-oxononyl)acetamide
CID 58114719
1-[4-(methylaminomethyl)phenyl]-3-(6-oxoheptyl)thiourea
CID 177228186
1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea
CID 144635963
4-methylsulfinylbutylcarbamodithioic acid
CID 126668836
N-(12-oxotridecyl)propanamide
CID 171540592
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
13-(methylamino)tridecan-2-one
CID 23382037
8-(hydroxyamino)octan-2-one
CID 89395522
ethane;N-(6-oxoheptyl)butanamide
CID 143878068

Frequently Asked Questions

What is the IUPAC name of 5-(5-oxohexylcarbamothioylamino)pentane-1-sulfinate?
The IUPAC name of 5-(5-oxohexylcarbamothioylamino)pentane-1-sulfinate (CID 175277259) is 5-(5-oxohexylcarbamothioylamino)pentane-1-sulfinate.
What is the SMILES notation for 5-(5-oxohexylcarbamothioylamino)pentane-1-sulfinate?
The canonical SMILES for 5-(5-oxohexylcarbamothioylamino)pentane-1-sulfinate is CC(=O)CCCCNC(=S)NCCCCCS(=O)[O-].
What is the InChIKey of 5-(5-oxohexylcarbamothioylamino)pentane-1-sulfinate?
The InChIKey is IYQGHIPJHFOAOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24N2O3S2/c1-11(15)7-3-5-9-14-12(18)13-8-4-2-6-10-19(16)17/h2-10H2,1H3,(H,16,17)(H2,13,14,18)/p-1.
What are the key properties of 5-(5-oxohexylcarbamothioylamino)pentane-1-sulfinate?
5-(5-oxohexylcarbamothioylamino)pentane-1-sulfinate has a molecular weight of 307.46 g/mol, XLogP of 1.26, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-oxohexylcarbamothioylamino)pentane-1-sulfinate is sourced from PubChem (CID 175277259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).