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

C11H18N4S2 — CID 111812278

IUPAC2-(2-methylprop-2-enyl)-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
SMILESC=C(C)C/N=C(\N)NCCCSc1nccs1
InChIInChI=1S/C11H18N4S2/c1-9(2)8-15-10(12)13-4-3-6-16-11-14-5-7-17-11/h5,7H,1,3-4,6,8H2,2H3,(H3,12,13,15)
InChIKeyOYRFCPUANWIGCD-UHFFFAOYSA-N
MW270.43 g/mol
LogP2.11
Rot. Bonds7

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

2-(2-methylprop-2-enyl)-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (PubChem CID 111812278) has the molecular formula C11H18N4S2 and a molecular weight of 270.43 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
PubChem CID111812278
Molecular FormulaC11H18N4S2
Molecular Weight270.43 g/mol
Exact Mass270.10
IUPAC Name2-(2-methylprop-2-enyl)-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
SMILESC=C(C)C/N=C(\N)NCCCSc1nccs1
InChIInChI=1S/C11H18N4S2/c1-9(2)8-15-10(12)13-4-3-6-16-11-14-5-7-17-11/h5,7H,1,3-4,6,8H2,2H3,(H3,12,13,15)
InChIKeyOYRFCPUANWIGCD-UHFFFAOYSA-N
XLogP2.11
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.43
LogP ≤ 52.11
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111465987
1-ethyl-2-propyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111829023
2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111465994
N-ethyl-3-(1,3-thiazol-2-ylsulfanyl)propan-1-amine
CID 61386176
1-cyclopropyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111466000
1-(3,5-dimethylphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111812284
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
3-(1,3-thiazol-2-ylsulfanyl)propan-1-amine
CID 12923406
N-methyl-2-(1,3-thiazol-2-ylsulfanyl)ethanamine
CID 61386152
2-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111826935
N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]butan-2-amine
CID 115721327

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The IUPAC name of 2-(2-methylprop-2-enyl)-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (CID 111812278) is 2-(2-methylprop-2-enyl)-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The canonical SMILES for 2-(2-methylprop-2-enyl)-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is C=C(C)C/N=C(\N)NCCCSc1nccs1.
What is the InChIKey of 2-(2-methylprop-2-enyl)-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The InChIKey is OYRFCPUANWIGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S2/c1-9(2)8-15-10(12)13-4-3-6-16-11-14-5-7-17-11/h5,7H,1,3-4,6,8H2,2H3,(H3,12,13,15).
What are the key properties of 2-(2-methylprop-2-enyl)-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
2-(2-methylprop-2-enyl)-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine has a molecular weight of 270.43 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is sourced from PubChem (CID 111812278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).