1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide

C19H29ClIN5S — CID 111987258

IUPAC1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1sc(C)nc1C)NCC(c1ccc(Cl)cc1)N(C)C.I
InChIInChI=1S/C19H28ClN5S.HI/c1-6-21-19(23-12-18-13(2)24-14(3)26-18)22-11-17(25(4)5)15-7-9-16(20)10-8-15;/h7-10,17H,6,11-12H2,1-5H3,(H2,21,22,23);1H
InChIKeySSEMOEPAQDGLTD-UHFFFAOYSA-N
MW521.90 g/mol
LogP4.39
Rot. Bonds7

About 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide

1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111987258) has the molecular formula C19H29ClIN5S and a molecular weight of 521.90 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111987258
Molecular FormulaC19H29ClIN5S
Molecular Weight521.90 g/mol
Exact Mass521.09
IUPAC Name1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1sc(C)nc1C)NCC(c1ccc(Cl)cc1)N(C)C.I
InChIInChI=1S/C19H28ClN5S.HI/c1-6-21-19(23-12-18-13(2)24-14(3)26-18)22-11-17(25(4)5)15-7-9-16(20)10-8-15;/h7-10,17H,6,11-12H2,1-5H3,(H2,21,22,23);1H
InChIKeySSEMOEPAQDGLTD-UHFFFAOYSA-N
XLogP4.39
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.90
LogP ≤ 54.39
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

2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111772889
1-[2-(4-chlorophenoxy)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine
CID 111775824
2-[(4-chlorophenyl)methyl]-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine
CID 111760703
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523549
N-tert-butyl-2-[[[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111755378
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431524
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-pentylguanidine
CID 111772100
1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 75512847
2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine
CID 111792115
1-[2-(dimethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109429953
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(3-phenylsulfanylpropyl)guanidine
CID 111774626
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952260

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide (CID 111987258) is 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1sc(C)nc1C)NCC(c1ccc(Cl)cc1)N(C)C.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is SSEMOEPAQDGLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN5S.HI/c1-6-21-19(23-12-18-13(2)24-14(3)26-18)22-11-17(25(4)5)15-7-9-16(20)10-8-15;/h7-10,17H,6,11-12H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide?
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 521.90 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111987258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).