1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine

C16H30N4S — CID 111161457

IUPAC1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
SMILESCCCCCCN/C(=N/CCCc1nc(C)cs1)NCC
InChIInChI=1S/C16H30N4S/c1-4-6-7-8-11-18-16(17-5-2)19-12-9-10-15-20-14(3)13-21-15/h13H,4-12H2,1-3H3,(H2,17,18,19)
InChIKeyHVWBZLIPOLBDRF-UHFFFAOYSA-N
MW310.51 g/mol
LogP3.52
Rot. Bonds10

About 1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine

1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine (PubChem CID 111161457) has the molecular formula C16H30N4S and a molecular weight of 310.51 g/mol. Its IUPAC name is 1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
PubChem CID111161457
Molecular FormulaC16H30N4S
Molecular Weight310.51 g/mol
Exact Mass310.22
IUPAC Name1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
SMILESCCCCCCN/C(=N/CCCc1nc(C)cs1)NCC
InChIInChI=1S/C16H30N4S/c1-4-6-7-8-11-18-16(17-5-2)19-12-9-10-15-20-14(3)13-21-15/h13H,4-12H2,1-3H3,(H2,17,18,19)
InChIKeyHVWBZLIPOLBDRF-UHFFFAOYSA-N
XLogP3.52
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.52
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-(4-methylpentyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111943351
2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine
CID 111097861
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111693554
1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 110935338
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111401890
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111406102
1-ethyl-3-(3-methylbutan-2-yl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111002195
1-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925897
1-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111136423
1-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972592
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111248397
1-ethyl-2-hexyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689951

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine (CID 111161457) is 1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine is CCCCCCN/C(=N/CCCc1nc(C)cs1)NCC.
What is the InChIKey of 1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine?
The InChIKey is HVWBZLIPOLBDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4S/c1-4-6-7-8-11-18-16(17-5-2)19-12-9-10-15-20-14(3)13-21-15/h13H,4-12H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine?
1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine has a molecular weight of 310.51 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine is sourced from PubChem (CID 111161457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).