3-(ethylamino)-5,6-dihydro-4H-cyclopenta[d]pyrazole-1-carbothioic S-acid

C9H13N3OS — CID 58824942

IUPAC3-(ethylamino)-5,6-dihydro-4H-cyclopenta[d]pyrazole-1-carbothioic S-acid
SMILESCCNc1nn(C(=O)S)c2c1CCC2
InChIInChI=1S/C9H13N3OS/c1-2-10-8-6-4-3-5-7(6)12(11-8)9(13)14/h2-5H2,1H3,(H,10,11)(H,13,14)
InChIKeyROFXVRPKARIIIL-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.70
Rot. Bonds2

About 3-(ethylamino)-5,6-dihydro-4H-cyclopenta[d]pyrazole-1-carbothioic S-acid

3-(ethylamino)-5,6-dihydro-4H-cyclopenta[d]pyrazole-1-carbothioic S-acid (PubChem CID 58824942) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 3-(ethylamino)-5,6-dihydro-4H-cyclopenta[d]pyrazole-1-carbothioic S-acid.

Molecular Properties

Compound Name3-(ethylamino)-5,6-dihydro-4H-cyclopenta[d]pyrazole-1-carbothioic S-acid
PubChem CID58824942
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name3-(ethylamino)-5,6-dihydro-4H-cyclopenta[d]pyrazole-1-carbothioic S-acid
SMILESCCNc1nn(C(=O)S)c2c1CCC2
InChIInChI=1S/C9H13N3OS/c1-2-10-8-6-4-3-5-7(6)12(11-8)9(13)14/h2-5H2,1H3,(H,10,11)(H,13,14)
InChIKeyROFXVRPKARIIIL-UHFFFAOYSA-N
XLogP1.70
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-5,6-dihydro-4H-cyclopenta[d]pyrazole-1-carbothioic S-acid?
The IUPAC name of 3-(ethylamino)-5,6-dihydro-4H-cyclopenta[d]pyrazole-1-carbothioic S-acid (CID 58824942) is 3-(ethylamino)-5,6-dihydro-4H-cyclopenta[d]pyrazole-1-carbothioic S-acid.
What is the SMILES notation for 3-(ethylamino)-5,6-dihydro-4H-cyclopenta[d]pyrazole-1-carbothioic S-acid?
The canonical SMILES for 3-(ethylamino)-5,6-dihydro-4H-cyclopenta[d]pyrazole-1-carbothioic S-acid is CCNc1nn(C(=O)S)c2c1CCC2.
What is the InChIKey of 3-(ethylamino)-5,6-dihydro-4H-cyclopenta[d]pyrazole-1-carbothioic S-acid?
The InChIKey is ROFXVRPKARIIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-2-10-8-6-4-3-5-7(6)12(11-8)9(13)14/h2-5H2,1H3,(H,10,11)(H,13,14).
What are the key properties of 3-(ethylamino)-5,6-dihydro-4H-cyclopenta[d]pyrazole-1-carbothioic S-acid?
3-(ethylamino)-5,6-dihydro-4H-cyclopenta[d]pyrazole-1-carbothioic S-acid has a molecular weight of 211.29 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-5,6-dihydro-4H-cyclopenta[d]pyrazole-1-carbothioic S-acid is sourced from PubChem (CID 58824942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).