2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine chloride

C7H12ClN3S — CID 43833507

IUPAC2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine chloride
SMILESNC1=NC(=[N+]2CCCC2)SC1.[Cl-]
InChIInChI=1S/C7H11N3S.ClH/c8-6-5-11-7(9-6)10-3-1-2-4-10;/h8H,1-5H2;1H
InChIKeyPAQVHLVZRLCZQZ-UHFFFAOYSA-N
MW205.71 g/mol
LogP-2.74
Rot. Bonds

About 2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine chloride

2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine chloride (PubChem CID 43833507) has the molecular formula C7H12ClN3S and a molecular weight of 205.71 g/mol. Its IUPAC name is 2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine chloride.

Molecular Properties

Compound Name2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine chloride
PubChem CID43833507
Molecular FormulaC7H12ClN3S
Molecular Weight205.71 g/mol
Exact Mass205.04
IUPAC Name2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine chloride
SMILESNC1=NC(=[N+]2CCCC2)SC1.[Cl-]
InChIInChI=1S/C7H11N3S.ClH/c8-6-5-11-7(9-6)10-3-1-2-4-10;/h8H,1-5H2;1H
InChIKeyPAQVHLVZRLCZQZ-UHFFFAOYSA-N
XLogP-2.74
TPSA41.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.71
LogP ≤ 5-2.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine chloride?
The IUPAC name of 2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine chloride (CID 43833507) is 2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine chloride.
What is the SMILES notation for 2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine chloride?
The canonical SMILES for 2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine chloride is NC1=NC(=[N+]2CCCC2)SC1.[Cl-].
What is the InChIKey of 2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine chloride?
The InChIKey is PAQVHLVZRLCZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S.ClH/c8-6-5-11-7(9-6)10-3-1-2-4-10;/h8H,1-5H2;1H.
What are the key properties of 2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine chloride?
2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine chloride has a molecular weight of 205.71 g/mol, XLogP of -2.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine chloride is sourced from PubChem (CID 43833507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).