2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine

C7H12N4S2 — CID 111465994

IUPAC2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
SMILESNC(N)=NCCCSc1nccs1
InChIInChI=1S/C7H12N4S2/c8-6(9)10-2-1-4-12-7-11-3-5-13-7/h3,5H,1-2,4H2,(H4,8,9,10)
InChIKeyRGVILYJSKZXUQA-UHFFFAOYSA-N
MW216.34 g/mol
LogP0.90
Rot. Bonds5

About 2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine

2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (PubChem CID 111465994) has the molecular formula C7H12N4S2 and a molecular weight of 216.34 g/mol. Its IUPAC name is 2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.

Molecular Properties

Compound Name2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
PubChem CID111465994
Molecular FormulaC7H12N4S2
Molecular Weight216.34 g/mol
Exact Mass216.05
IUPAC Name2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
SMILESNC(N)=NCCCSc1nccs1
InChIInChI=1S/C7H12N4S2/c8-6(9)10-2-1-4-12-7-11-3-5-13-7/h3,5H,1-2,4H2,(H4,8,9,10)
InChIKeyRGVILYJSKZXUQA-UHFFFAOYSA-N
XLogP0.90
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.34
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111466000
2-(3-azidopropylsulfanyl)-1,3-thiazole
CID 61397257
1-(3,5-dimethylphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111812284
1-(2-methoxyethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111465987
3-(1,3-thiazol-2-ylsulfanyl)propan-1-amine
CID 12923406
4-methyl-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111465995
1-(2-methoxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111812274
2-(2-methylprop-2-enyl)-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111812278
1-(4-propan-2-yloxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111812250
1-ethyl-3-pentyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111827461
1-(4-propan-2-yloxyphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111812249
4-(4-fluorophenyl)-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111812281

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The IUPAC name of 2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (CID 111465994) is 2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.
What is the SMILES notation for 2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The canonical SMILES for 2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is NC(N)=NCCCSc1nccs1.
What is the InChIKey of 2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The InChIKey is RGVILYJSKZXUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4S2/c8-6(9)10-2-1-4-12-7-11-3-5-13-7/h3,5H,1-2,4H2,(H4,8,9,10).
What are the key properties of 2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine has a molecular weight of 216.34 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is sourced from PubChem (CID 111465994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).