3-[3-(carbamothioylamino)pyrazol-1-yl]propanoic acid

C7H10N4O2S — CID 86610341

IUPAC3-[3-(carbamothioylamino)pyrazol-1-yl]propanoic acid
SMILESNC(=S)Nc1ccn(CCC(=O)O)n1
InChIInChI=1S/C7H10N4O2S/c8-7(14)9-5-1-3-11(10-5)4-2-6(12)13/h1,3H,2,4H2,(H,12,13)(H3,8,9,10,14)
InChIKeyKTYPNYUMIGNGOG-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.01
Rot. Bonds4

About 3-[3-(carbamothioylamino)pyrazol-1-yl]propanoic acid

3-[3-(carbamothioylamino)pyrazol-1-yl]propanoic acid (PubChem CID 86610341) has the molecular formula C7H10N4O2S and a molecular weight of 214.25 g/mol. Its IUPAC name is 3-[3-(carbamothioylamino)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(carbamothioylamino)pyrazol-1-yl]propanoic acid
PubChem CID86610341
Molecular FormulaC7H10N4O2S
Molecular Weight214.25 g/mol
Exact Mass214.05
IUPAC Name3-[3-(carbamothioylamino)pyrazol-1-yl]propanoic acid
SMILESNC(=S)Nc1ccn(CCC(=O)O)n1
InChIInChI=1S/C7H10N4O2S/c8-7(14)9-5-1-3-11(10-5)4-2-6(12)13/h1,3H,2,4H2,(H,12,13)(H3,8,9,10,14)
InChIKeyKTYPNYUMIGNGOG-UHFFFAOYSA-N
XLogP0.01
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-[3-(carbamothioylamino)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-(carbamothioylamino)pyrazol-1-yl]propanoic acid (CID 86610341) is 3-[3-(carbamothioylamino)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(carbamothioylamino)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(carbamothioylamino)pyrazol-1-yl]propanoic acid is NC(=S)Nc1ccn(CCC(=O)O)n1.
What is the InChIKey of 3-[3-(carbamothioylamino)pyrazol-1-yl]propanoic acid?
The InChIKey is KTYPNYUMIGNGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2S/c8-7(14)9-5-1-3-11(10-5)4-2-6(12)13/h1,3H,2,4H2,(H,12,13)(H3,8,9,10,14).
What are the key properties of 3-[3-(carbamothioylamino)pyrazol-1-yl]propanoic acid?
3-[3-(carbamothioylamino)pyrazol-1-yl]propanoic acid has a molecular weight of 214.25 g/mol, XLogP of 0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(carbamothioylamino)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 86610341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).