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

C7H12N3S+ — CID 43833508

IUPAC2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine
SMILESNC1=NC(=[N+]2CCCC2)SC1
InChIInChI=1S/C7H11N3S/c8-6-5-11-7(9-6)10-3-1-2-4-10/h8H,1-5H2/p+1
InChIKeyOYIMJDAPPQTBPO-UHFFFAOYSA-O
MW170.26 g/mol
LogP0.25
Rot. Bonds

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

2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine (PubChem CID 43833508) has the molecular formula C7H12N3S+ and a molecular weight of 170.26 g/mol. Its IUPAC name is 2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine.

Molecular Properties

Compound Name2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine
PubChem CID43833508
Molecular FormulaC7H12N3S+
Molecular Weight170.26 g/mol
Exact Mass170.07
IUPAC Name2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine
SMILESNC1=NC(=[N+]2CCCC2)SC1
InChIInChI=1S/C7H11N3S/c8-6-5-11-7(9-6)10-3-1-2-4-10/h8H,1-5H2/p+1
InChIKeyOYIMJDAPPQTBPO-UHFFFAOYSA-O
XLogP0.25
TPSA41.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.25
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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Related Compounds

2-Pyrrolidin-1-yl-1,3-thiazol-4-imine
CID 820809
2-Pyrrolidino-4-imino-2-thiazoline hydrochloride
CID 16245297
2-Pyrrolidinyl-1,3-thiazolin-4-imine, chloride
CID 43833507

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine?
The IUPAC name of 2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine (CID 43833508) is 2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine.
What is the SMILES notation for 2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine?
The canonical SMILES for 2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine is NC1=NC(=[N+]2CCCC2)SC1.
What is the InChIKey of 2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine?
The InChIKey is OYIMJDAPPQTBPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11N3S/c8-6-5-11-7(9-6)10-3-1-2-4-10/h8H,1-5H2/p+1.
What are the key properties of 2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine?
2-pyrrolidin-1-ium-1-ylidene-5H-1,3-thiazol-4-amine has a molecular weight of 170.26 g/mol, XLogP of 0.25, 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 is sourced from PubChem (CID 43833508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).