3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl sulfite

C7H11N2O3S2- — CID 174855115

IUPAC3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl sulfite
SMILESCc1cnc(NCCCOS(=O)[O-])s1
InChIInChI=1S/C7H12N2O3S2/c1-6-5-9-7(13-6)8-3-2-4-12-14(10)11/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/p-1
InChIKeyHQGBZIBBVUEDAQ-UHFFFAOYSA-M
MW235.31 g/mol
LogP1.06
Rot. Bonds6

About 3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl sulfite

3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl sulfite (PubChem CID 174855115) has the molecular formula C7H11N2O3S2- and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl sulfite.

Molecular Properties

Compound Name3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl sulfite
PubChem CID174855115
Molecular FormulaC7H11N2O3S2-
Molecular Weight235.31 g/mol
Exact Mass235.02
IUPAC Name3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl sulfite
SMILESCc1cnc(NCCCOS(=O)[O-])s1
InChIInChI=1S/C7H12N2O3S2/c1-6-5-9-7(13-6)8-3-2-4-12-14(10)11/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/p-1
InChIKeyHQGBZIBBVUEDAQ-UHFFFAOYSA-M
XLogP1.06
TPSA74.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl sulfite?
The IUPAC name of 3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl sulfite (CID 174855115) is 3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl sulfite.
What is the SMILES notation for 3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl sulfite?
The canonical SMILES for 3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl sulfite is Cc1cnc(NCCCOS(=O)[O-])s1.
What is the InChIKey of 3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl sulfite?
The InChIKey is HQGBZIBBVUEDAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12N2O3S2/c1-6-5-9-7(13-6)8-3-2-4-12-14(10)11/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/p-1.
What are the key properties of 3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl sulfite?
3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl sulfite has a molecular weight of 235.31 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,3-thiazol-2-yl)amino]propyl sulfite is sourced from PubChem (CID 174855115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).