3-amino-2-sulfanylpropanoic acid;methane;pyridine-3-carbonitrile;2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-5-carboxylic acid;hydrochloride

C19H24ClN5O4S2 — CID 161478989

IUPAC3-amino-2-sulfanylpropanoic acid;methane;pyridine-3-carbonitrile;2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-5-carboxylic acid;hydrochloride
SMILESC.Cl.N#Cc1cccnc1.NCC(S)C(=O)O.O=C(O)C1CN=C(c2cccnc2)S1
InChIInChI=1S/C9H8N2O2S.C6H4N2.C3H7NO2S.CH4.ClH/c12-9(13)7-5-11-8(14-7)6-2-1-3-10-4-6;7-4-6-2-1-3-8-5-6;4-1-2(7)3(5)6;;/h1-4,7H,5H2,(H,12,13);1-3,5H;2,7H,1,4H2,(H,5,6);1H4;1H
InChIKeyVMZSSIYKYQOIAJ-UHFFFAOYSA-N
MW486.02 g/mol
LogP2.37
Rot. Bonds4

About 3-amino-2-sulfanylpropanoic acid;methane;pyridine-3-carbonitrile;2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-5-carboxylic acid;hydrochloride

3-amino-2-sulfanylpropanoic acid;methane;pyridine-3-carbonitrile;2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-5-carboxylic acid;hydrochloride (PubChem CID 161478989) has the molecular formula C19H24ClN5O4S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is 3-amino-2-sulfanylpropanoic acid;methane;pyridine-3-carbonitrile;2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-amino-2-sulfanylpropanoic acid;methane;pyridine-3-carbonitrile;2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-5-carboxylic acid;hydrochloride
PubChem CID161478989
Molecular FormulaC19H24ClN5O4S2
Molecular Weight486.02 g/mol
Exact Mass485.10
IUPAC Name3-amino-2-sulfanylpropanoic acid;methane;pyridine-3-carbonitrile;2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-5-carboxylic acid;hydrochloride
SMILESC.Cl.N#Cc1cccnc1.NCC(S)C(=O)O.O=C(O)C1CN=C(c2cccnc2)S1
InChIInChI=1S/C9H8N2O2S.C6H4N2.C3H7NO2S.CH4.ClH/c12-9(13)7-5-11-8(14-7)6-2-1-3-10-4-6;7-4-6-2-1-3-8-5-6;4-1-2(7)3(5)6;;/h1-4,7H,5H2,(H,12,13);1-3,5H;2,7H,1,4H2,(H,5,6);1H4;1H
InChIKeyVMZSSIYKYQOIAJ-UHFFFAOYSA-N
XLogP2.37
TPSA162.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.02
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-sulfanylpropanoic acid;methane;pyridine-3-carbonitrile;2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-5-carboxylic acid;hydrochloride?
The IUPAC name of 3-amino-2-sulfanylpropanoic acid;methane;pyridine-3-carbonitrile;2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-5-carboxylic acid;hydrochloride (CID 161478989) is 3-amino-2-sulfanylpropanoic acid;methane;pyridine-3-carbonitrile;2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-amino-2-sulfanylpropanoic acid;methane;pyridine-3-carbonitrile;2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-5-carboxylic acid;hydrochloride?
The canonical SMILES for 3-amino-2-sulfanylpropanoic acid;methane;pyridine-3-carbonitrile;2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-5-carboxylic acid;hydrochloride is C.Cl.N#Cc1cccnc1.NCC(S)C(=O)O.O=C(O)C1CN=C(c2cccnc2)S1.
What is the InChIKey of 3-amino-2-sulfanylpropanoic acid;methane;pyridine-3-carbonitrile;2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-5-carboxylic acid;hydrochloride?
The InChIKey is VMZSSIYKYQOIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S.C6H4N2.C3H7NO2S.CH4.ClH/c12-9(13)7-5-11-8(14-7)6-2-1-3-10-4-6;7-4-6-2-1-3-8-5-6;4-1-2(7)3(5)6;;/h1-4,7H,5H2,(H,12,13);1-3,5H;2,7H,1,4H2,(H,5,6);1H4;1H.
What are the key properties of 3-amino-2-sulfanylpropanoic acid;methane;pyridine-3-carbonitrile;2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-5-carboxylic acid;hydrochloride?
3-amino-2-sulfanylpropanoic acid;methane;pyridine-3-carbonitrile;2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-5-carboxylic acid;hydrochloride has a molecular weight of 486.02 g/mol, XLogP of 2.37, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-sulfanylpropanoic acid;methane;pyridine-3-carbonitrile;2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 161478989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).