2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carboxylic acid

C8H12N4O2S — CID 10966253

IUPAC2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(N=C(N)N)sc1C(=O)O
InChIInChI=1S/C8H12N4O2S/c1-2-3-4-5(6(13)14)15-8(11-4)12-7(9)10/h2-3H2,1H3,(H,13,14)(H4,9,10,11,12)
InChIKeyBGTBMHPXHMLENZ-UHFFFAOYSA-N
MW228.28 g/mol
LogP0.70
Rot. Bonds4

About 2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carboxylic acid

2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carboxylic acid (PubChem CID 10966253) has the molecular formula C8H12N4O2S and a molecular weight of 228.28 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carboxylic acid
PubChem CID10966253
Molecular FormulaC8H12N4O2S
Molecular Weight228.28 g/mol
Exact Mass228.07
IUPAC Name2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(N=C(N)N)sc1C(=O)O
InChIInChI=1S/C8H12N4O2S/c1-2-3-4-5(6(13)14)15-8(11-4)12-7(9)10/h2-3H2,1H3,(H,13,14)(H4,9,10,11,12)
InChIKeyBGTBMHPXHMLENZ-UHFFFAOYSA-N
XLogP0.70
TPSA114.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carboxylic acid (CID 10966253) is 2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carboxylic acid is CCCc1nc(N=C(N)N)sc1C(=O)O.
What is the InChIKey of 2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is BGTBMHPXHMLENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2S/c1-2-3-4-5(6(13)14)15-8(11-4)12-7(9)10/h2-3H2,1H3,(H,13,14)(H4,9,10,11,12).
What are the key properties of 2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carboxylic acid?
2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 228.28 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 10966253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).