2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C19H30IN5OS2 — CID 111284870

IUPAC2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc(C)cs1)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C19H29N5OS2.HI/c1-15-14-27-18(23-15)6-3-7-21-19(20-2)22-13-16(17-5-4-12-26-17)24-8-10-25-11-9-24;/h4-5,12,14,16H,3,6-11,13H2,1-2H3,(H2,20,21,22);1H
InChIKeyZYQLNRCGHOEPIQ-UHFFFAOYSA-N
MW535.52 g/mol
LogP3.30
Rot. Bonds8

About 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111284870) has the molecular formula C19H30IN5OS2 and a molecular weight of 535.52 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111284870
Molecular FormulaC19H30IN5OS2
Molecular Weight535.52 g/mol
Exact Mass535.09
IUPAC Name2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc(C)cs1)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C19H29N5OS2.HI/c1-15-14-27-18(23-15)6-3-7-21-19(20-2)22-13-16(17-5-4-12-26-17)24-8-10-25-11-9-24;/h4-5,12,14,16H,3,6-11,13H2,1-2H3,(H2,20,21,22);1H
InChIKeyZYQLNRCGHOEPIQ-UHFFFAOYSA-N
XLogP3.30
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284884
1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284872
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284883
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284191
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111283703
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111795328
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283598
1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284468
3-methyl-N-[3-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide
CID 111774619
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778587
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284859
1-(2-butoxyethyl)-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284104

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111284870) is 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCCc1nc(C)cs1)NCC(c1cccs1)N1CCOCC1.I.
What is the InChIKey of 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is ZYQLNRCGHOEPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5OS2.HI/c1-15-14-27-18(23-15)6-3-7-21-19(20-2)22-13-16(17-5-4-12-26-17)24-8-10-25-11-9-24;/h4-5,12,14,16H,3,6-11,13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 535.52 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111284870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).