6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid

C14H24N2O4S2 — CID 3033251

IUPAC6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=S)C(=S)NCCCCCC(=O)O
InChIInChI=1S/C14H24N2O4S2/c17-11(18)7-3-1-5-9-15-13(21)14(22)16-10-6-2-4-8-12(19)20/h1-10H2,(H,15,21)(H,16,22)(H,17,18)(H,19,20)
InChIKeyULDWLRACFAJMJC-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.11
Rot. Bonds12

About 6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid

6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid (PubChem CID 3033251) has the molecular formula C14H24N2O4S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid
PubChem CID3033251
Molecular FormulaC14H24N2O4S2
Molecular Weight348.49 g/mol
Exact Mass348.12
IUPAC Name6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=S)C(=S)NCCCCCC(=O)O
InChIInChI=1S/C14H24N2O4S2/c17-11(18)7-3-1-5-9-15-13(21)14(22)16-10-6-2-4-8-12(19)20/h1-10H2,(H,15,21)(H,16,22)(H,17,18)(H,19,20)
InChIKeyULDWLRACFAJMJC-UHFFFAOYSA-N
XLogP2.11
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-(dithiocarboxyamino)undecanoic acid
CID 87683137
20-(dithiocarboxyamino)icosanoic acid
CID 87684037
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910
6-(cyclobutanecarbonylamino)hexanoic acid
CID 16786054
6-acetamidohexanoic acid;methane
CID 163527023
7-(cyclooctanecarbonylamino)heptanoic acid
CID 65019467
6-(methoxycarbonylamino)hexanoic acid
CID 22382374
6-(3-methoxypropylcarbamothioylamino)hexanoic acid
CID 4174298
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid (CID 3033251) is 6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid is O=C(O)CCCCCNC(=S)C(=S)NCCCCCC(=O)O.
What is the InChIKey of 6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid?
The InChIKey is ULDWLRACFAJMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S2/c17-11(18)7-3-1-5-9-15-13(21)14(22)16-10-6-2-4-8-12(19)20/h1-10H2,(H,15,21)(H,16,22)(H,17,18)(H,19,20).
What are the key properties of 6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid?
6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid has a molecular weight of 348.49 g/mol, XLogP of 2.11, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid is sourced from PubChem (CID 3033251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).