2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine

C16H30N4S — CID 111097861

IUPAC2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/CCCc1nc(C)cs1
InChIInChI=1S/C16H30N4S/c1-3-4-5-6-7-8-11-18-16(17)19-12-9-10-15-20-14(2)13-21-15/h13H,3-12H2,1-2H3,(H3,17,18,19)
InChIKeyZRJCJUFGNUOFJE-UHFFFAOYSA-N
MW310.51 g/mol
LogP3.65
Rot. Bonds11

About 2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine

2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine (PubChem CID 111097861) has the molecular formula C16H30N4S and a molecular weight of 310.51 g/mol. Its IUPAC name is 2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine.

Molecular Properties

Compound Name2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine
PubChem CID111097861
Molecular FormulaC16H30N4S
Molecular Weight310.51 g/mol
Exact Mass310.22
IUPAC Name2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/CCCc1nc(C)cs1
InChIInChI=1S/C16H30N4S/c1-3-4-5-6-7-8-11-18-16(17)19-12-9-10-15-20-14(2)13-21-15/h13H,3-12H2,1-2H3,(H3,17,18,19)
InChIKeyZRJCJUFGNUOFJE-UHFFFAOYSA-N
XLogP3.65
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111161457
1-(3-methylbutyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111097844
1-(3-methylbutyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111098770
2-hexyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111820944
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111098800
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111098814
1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-octylguanidine;hydroiodide
CID 111041287
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 110935335
1-(3,4-dimethylphenyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111097864
1-hexyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111098993
2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111098831
1-ethyl-3-(4-methylpentyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111943351

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine?
The IUPAC name of 2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine (CID 111097861) is 2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine.
What is the SMILES notation for 2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine?
The canonical SMILES for 2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine is CCCCCCCCN/C(N)=N/CCCc1nc(C)cs1.
What is the InChIKey of 2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine?
The InChIKey is ZRJCJUFGNUOFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4S/c1-3-4-5-6-7-8-11-18-16(17)19-12-9-10-15-20-14(2)13-21-15/h13H,3-12H2,1-2H3,(H3,17,18,19).
What are the key properties of 2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine?
2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine has a molecular weight of 310.51 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine is sourced from PubChem (CID 111097861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).