1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide

C19H29IN4OS — CID 111534347

IUPAC1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NCc2cccc(OCC(C)C)c2)s1.I
InChIInChI=1S/C19H28N4OS.HI/c1-5-17-11-21-18(25-17)12-23-19(20-4)22-10-15-7-6-8-16(9-15)24-13-14(2)3;/h6-9,11,14H,5,10,12-13H2,1-4H3,(H2,20,22,23);1H
InChIKeyBKDIOUIIBOFPFL-UHFFFAOYSA-N
MW488.44 g/mol
LogP4.22
Rot. Bonds8

About 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111534347) has the molecular formula C19H29IN4OS and a molecular weight of 488.44 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111534347
Molecular FormulaC19H29IN4OS
Molecular Weight488.44 g/mol
Exact Mass488.11
IUPAC Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NCc2cccc(OCC(C)C)c2)s1.I
InChIInChI=1S/C19H28N4OS.HI/c1-5-17-11-21-18(25-17)12-23-19(20-4)22-10-15-7-6-8-16(9-15)24-13-14(2)3;/h6-9,11,14H,5,10,12-13H2,1-4H3,(H2,20,22,23);1H
InChIKeyBKDIOUIIBOFPFL-UHFFFAOYSA-N
XLogP4.22
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111535790
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine
CID 111985377
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111531851
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111534917
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111536062
2-methyl-1-[[3-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111941093
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 111536063
1-(furan-2-ylmethyl)-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110934615
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111509984
1-(3-methoxypropyl)-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 110973632
2-methyl-1-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111082188
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111524897

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide (CID 111534347) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide is CCc1cnc(CN/C(=N\C)NCc2cccc(OCC(C)C)c2)s1.I.
What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is BKDIOUIIBOFPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS.HI/c1-5-17-11-21-18(25-17)12-23-19(20-4)22-10-15-7-6-8-16(9-15)24-13-14(2)3;/h6-9,11,14H,5,10,12-13H2,1-4H3,(H2,20,22,23);1H.
What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide?
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 488.44 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111534347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).