2-carbamothioylheptanoic acid

C8H15NO2S — CID 89373370

IUPAC2-carbamothioylheptanoic acid
SMILESCCCCCC(C(=O)O)C(N)=S
InChIInChI=1S/C8H15NO2S/c1-2-3-4-5-6(7(9)12)8(10)11/h6H,2-5H2,1H3,(H2,9,12)(H,10,11)
InChIKeyLGGANCFTTLQUAG-UHFFFAOYSA-N
MW189.28 g/mol
LogP1.55
Rot. Bonds6

About 2-carbamothioylheptanoic acid

2-carbamothioylheptanoic acid (PubChem CID 89373370) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-carbamothioylheptanoic acid.

Molecular Properties

Compound Name2-carbamothioylheptanoic acid
PubChem CID89373370
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name2-carbamothioylheptanoic acid
SMILESCCCCCC(C(=O)O)C(N)=S
InChIInChI=1S/C8H15NO2S/c1-2-3-4-5-6(7(9)12)8(10)11/h6H,2-5H2,1H3,(H2,9,12)(H,10,11)
InChIKeyLGGANCFTTLQUAG-UHFFFAOYSA-N
XLogP1.55
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-acetyloctanethioamide
CID 141048820
2-carbamoylhexadecanoic acid
CID 172818471
2-carbamoylheptanoic acid;hydrochloride
CID 175556394
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
calcium;2-dodecylpropanedioic acid;hydride
CID 174967778
magnesium;2-decylpropanedioic acid;hydride
CID 174968780
(2R,3R)-3-amino-2-hydroxyoctanoic acid
CID 10749769
2-decylpropanedioic acid;ethane-1,2-diol
CID 174702974
2-(8-nonyl-9-octyloctadecyl)propanedioic acid
CID 142769459
bis(2-aminoethanol);2-undecylpropanedioic acid
CID 173051434

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioylheptanoic acid?
The IUPAC name of 2-carbamothioylheptanoic acid (CID 89373370) is 2-carbamothioylheptanoic acid.
What is the SMILES notation for 2-carbamothioylheptanoic acid?
The canonical SMILES for 2-carbamothioylheptanoic acid is CCCCCC(C(=O)O)C(N)=S.
What is the InChIKey of 2-carbamothioylheptanoic acid?
The InChIKey is LGGANCFTTLQUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-2-3-4-5-6(7(9)12)8(10)11/h6H,2-5H2,1H3,(H2,9,12)(H,10,11).
What are the key properties of 2-carbamothioylheptanoic acid?
2-carbamothioylheptanoic acid has a molecular weight of 189.28 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioylheptanoic acid is sourced from PubChem (CID 89373370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).