1-(3-butoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C19H29IN4OS — CID 111240924

IUPAC1-(3-butoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1nc(-c2ccccc2)cs1.I
InChIInChI=1S/C19H28N4OS.HI/c1-3-4-12-24-13-8-11-21-19(20-2)22-14-18-23-17(15-25-18)16-9-6-5-7-10-16;/h5-7,9-10,15H,3-4,8,11-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyFOIGFEDGYILEHB-UHFFFAOYSA-N
MW488.44 g/mol
LogP4.30
Rot. Bonds10

About 1-(3-butoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-(3-butoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111240924) has the molecular formula C19H29IN4OS and a molecular weight of 488.44 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111240924
Molecular FormulaC19H29IN4OS
Molecular Weight488.44 g/mol
Exact Mass488.11
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1nc(-c2ccccc2)cs1.I
InChIInChI=1S/C19H28N4OS.HI/c1-3-4-12-24-13-8-11-21-19(20-2)22-14-18-23-17(15-25-18)16-9-6-5-7-10-16;/h5-7,9-10,15H,3-4,8,11-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyFOIGFEDGYILEHB-UHFFFAOYSA-N
XLogP4.30
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-ethoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111225160
2-methyl-1-(3-phenoxypropyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111418590
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111409396
2-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 62900725
2-methyl-1-(4-methylsulfanylbutyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111628082
1-(cyclopropylmethyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111869549
1-(3-butoxypropyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111240246
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194719
tert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884901
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260346
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124330
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111607082

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111240924) is 1-(3-butoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCCCOCCCN/C(=N\C)NCc1nc(-c2ccccc2)cs1.I.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is FOIGFEDGYILEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS.HI/c1-3-4-12-24-13-8-11-21-19(20-2)22-14-18-23-17(15-25-18)16-9-6-5-7-10-16;/h5-7,9-10,15H,3-4,8,11-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-(3-butoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 488.44 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111240924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).