5-(carbamothioylamino)-5-oxopentanoic acid

C6H10N2O3S — CID 87759083

IUPAC5-(carbamothioylamino)-5-oxopentanoic acid
SMILESNC(=S)NC(=O)CCCC(=O)O
InChIInChI=1S/C6H10N2O3S/c7-6(12)8-4(9)2-1-3-5(10)11/h1-3H2,(H,10,11)(H3,7,8,9,12)
InChIKeyHJEHNAJRIHPGKY-UHFFFAOYSA-N
MW190.22 g/mol
LogP-0.40
Rot. Bonds4

About 5-(carbamothioylamino)-5-oxopentanoic acid

5-(carbamothioylamino)-5-oxopentanoic acid (PubChem CID 87759083) has the molecular formula C6H10N2O3S and a molecular weight of 190.22 g/mol. Its IUPAC name is 5-(carbamothioylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(carbamothioylamino)-5-oxopentanoic acid
PubChem CID87759083
Molecular FormulaC6H10N2O3S
Molecular Weight190.22 g/mol
Exact Mass190.04
IUPAC Name5-(carbamothioylamino)-5-oxopentanoic acid
SMILESNC(=S)NC(=O)CCCC(=O)O
InChIInChI=1S/C6H10N2O3S/c7-6(12)8-4(9)2-1-3-5(10)11/h1-3H2,(H,10,11)(H3,7,8,9,12)
InChIKeyHJEHNAJRIHPGKY-UHFFFAOYSA-N
XLogP-0.40
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(carbamothioylamino)-5-oxopentanoic acid?
The IUPAC name of 5-(carbamothioylamino)-5-oxopentanoic acid (CID 87759083) is 5-(carbamothioylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(carbamothioylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-(carbamothioylamino)-5-oxopentanoic acid is NC(=S)NC(=O)CCCC(=O)O.
What is the InChIKey of 5-(carbamothioylamino)-5-oxopentanoic acid?
The InChIKey is HJEHNAJRIHPGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O3S/c7-6(12)8-4(9)2-1-3-5(10)11/h1-3H2,(H,10,11)(H3,7,8,9,12).
What are the key properties of 5-(carbamothioylamino)-5-oxopentanoic acid?
5-(carbamothioylamino)-5-oxopentanoic acid has a molecular weight of 190.22 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamothioylamino)-5-oxopentanoic acid is sourced from PubChem (CID 87759083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).