1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C19H36IN5OS — CID 111547824

IUPAC1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCOCC1)NCCc1nc(C(C)(C)C)cs1.I
InChIInChI=1S/C19H35N5OS.HI/c1-5-20-18(21-8-6-10-24-11-13-25-14-12-24)22-9-7-17-23-16(15-26-17)19(2,3)4;/h15H,5-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyUUXRCPXCYPGWQP-UHFFFAOYSA-N
MW509.50 g/mol
LogP2.88
Rot. Bonds8

About 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111547824) has the molecular formula C19H36IN5OS and a molecular weight of 509.50 g/mol. Its IUPAC name is 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111547824
Molecular FormulaC19H36IN5OS
Molecular Weight509.50 g/mol
Exact Mass509.17
IUPAC Name1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCOCC1)NCCc1nc(C(C)(C)C)cs1.I
InChIInChI=1S/C19H35N5OS.HI/c1-5-20-18(21-8-6-10-24-11-13-25-14-12-24)22-9-7-17-23-16(15-26-17)19(2,3)4;/h15H,5-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyUUXRCPXCYPGWQP-UHFFFAOYSA-N
XLogP2.88
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689753
1-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972592
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187932
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 111548101
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689635
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(4-morpholin-4-ylbutyl)guanidine
CID 111533277
2-butyl-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689135
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187412
1-ethyl-2-(4-morpholin-4-ylbutyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350381
2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111834452
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688873
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971842

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111547824) is 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCN1CCOCC1)NCCc1nc(C(C)(C)C)cs1.I.
What is the InChIKey of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is UUXRCPXCYPGWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5OS.HI/c1-5-20-18(21-8-6-10-24-11-13-25-14-12-24)22-9-7-17-23-16(15-26-17)19(2,3)4;/h15H,5-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 509.50 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111547824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).