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

C12H22N4S2 — CID 111829023

IUPAC1-ethyl-2-propyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
SMILESCCC/N=C(\NCC)NCCCSc1nccs1
InChIInChI=1S/C12H22N4S2/c1-3-6-14-11(13-4-2)15-7-5-9-17-12-16-8-10-18-12/h8,10H,3-7,9H2,1-2H3,(H2,13,14,15)
InChIKeyGSTHAFXURMPASL-UHFFFAOYSA-N
MW286.47 g/mol
LogP2.59
Rot. Bonds8

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

1-ethyl-2-propyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (PubChem CID 111829023) has the molecular formula C12H22N4S2 and a molecular weight of 286.47 g/mol. Its IUPAC name is 1-ethyl-2-propyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-propyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
PubChem CID111829023
Molecular FormulaC12H22N4S2
Molecular Weight286.47 g/mol
Exact Mass286.13
IUPAC Name1-ethyl-2-propyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
SMILESCCC/N=C(\NCC)NCCCSc1nccs1
InChIInChI=1S/C12H22N4S2/c1-3-6-14-11(13-4-2)15-7-5-9-17-12-16-8-10-18-12/h8,10H,3-7,9H2,1-2H3,(H2,13,14,15)
InChIKeyGSTHAFXURMPASL-UHFFFAOYSA-N
XLogP2.59
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.47
LogP ≤ 52.59
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-ethyl-3-pentyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111827461
1-ethyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111829721
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111828435
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111829786
1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111825989
2-(2-methylprop-2-enyl)-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111812278
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 109469548
2-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111826935
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111832018
2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111831224
2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111465994
N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]butan-2-amine
CID 115721327

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-propyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-propyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (CID 111829023) is 1-ethyl-2-propyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-propyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-propyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is CCC/N=C(\NCC)NCCCSc1nccs1.
What is the InChIKey of 1-ethyl-2-propyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The InChIKey is GSTHAFXURMPASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S2/c1-3-6-14-11(13-4-2)15-7-5-9-17-12-16-8-10-18-12/h8,10H,3-7,9H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-ethyl-2-propyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
1-ethyl-2-propyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine has a molecular weight of 286.47 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-propyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is sourced from PubChem (CID 111829023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).