6-(3-methoxypropylcarbamothioylamino)hexanoic acid

C11H22N2O3S — CID 4174298

IUPAC6-(3-methoxypropylcarbamothioylamino)hexanoic acid
SMILESCOCCCNC(=S)NCCCCCC(=O)O
InChIInChI=1S/C11H22N2O3S/c1-16-9-5-8-13-11(17)12-7-4-2-3-6-10(14)15/h2-9H2,1H3,(H,14,15)(H2,12,13,17)
InChIKeyCLOGLWGLVBXJDR-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.13
Rot. Bonds10

About 6-(3-methoxypropylcarbamothioylamino)hexanoic acid

6-(3-methoxypropylcarbamothioylamino)hexanoic acid (PubChem CID 4174298) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 6-(3-methoxypropylcarbamothioylamino)hexanoic acid.

Molecular Properties

Compound Name6-(3-methoxypropylcarbamothioylamino)hexanoic acid
PubChem CID4174298
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name6-(3-methoxypropylcarbamothioylamino)hexanoic acid
SMILESCOCCCNC(=S)NCCCCCC(=O)O
InChIInChI=1S/C11H22N2O3S/c1-16-9-5-8-13-11(17)12-7-4-2-3-6-10(14)15/h2-9H2,1H3,(H,14,15)(H2,12,13,17)
InChIKeyCLOGLWGLVBXJDR-UHFFFAOYSA-N
XLogP1.13
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

6-(3-methoxypropylcarbamoylamino)hexanoic acid
CID 61196708
5-(3-methoxypropylamino)pentanoic acid
CID 103237135
5-(5-methoxypentanoylamino)pentanoic acid
CID 119234359
2-(3-methoxypropylcarbamothioylamino)acetamide
CID 115605893
6-(methoxycarbonylamino)hexanoic acid
CID 22382374
6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid
CID 3033251
1-(2-methoxyethyl)-3-nonylthiourea
CID 19651136
N-[2-(3-methoxypropylcarbamothioylamino)ethyl]cyclopropanecarboxamide
CID 113218411
5-(5-methoxypentylcarbamoylamino)hexanoic acid
CID 114131677
6-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-6-oxohexanoic acid
CID 60951961
7-[2-[2-methoxyethyl(methyl)amino]ethylcarbamoylamino]heptanoic acid
CID 62850101
11-(dithiocarboxyamino)undecanoic acid
CID 87683137

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxypropylcarbamothioylamino)hexanoic acid?
The IUPAC name of 6-(3-methoxypropylcarbamothioylamino)hexanoic acid (CID 4174298) is 6-(3-methoxypropylcarbamothioylamino)hexanoic acid.
What is the SMILES notation for 6-(3-methoxypropylcarbamothioylamino)hexanoic acid?
The canonical SMILES for 6-(3-methoxypropylcarbamothioylamino)hexanoic acid is COCCCNC(=S)NCCCCCC(=O)O.
What is the InChIKey of 6-(3-methoxypropylcarbamothioylamino)hexanoic acid?
The InChIKey is CLOGLWGLVBXJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-16-9-5-8-13-11(17)12-7-4-2-3-6-10(14)15/h2-9H2,1H3,(H,14,15)(H2,12,13,17).
What are the key properties of 6-(3-methoxypropylcarbamothioylamino)hexanoic acid?
6-(3-methoxypropylcarbamothioylamino)hexanoic acid has a molecular weight of 262.37 g/mol, XLogP of 1.13, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxypropylcarbamothioylamino)hexanoic acid is sourced from PubChem (CID 4174298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).