1-amino-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine

C11H21N5OS — CID 104884875

IUPAC1-amino-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1cnc(C)s1)NN
InChIInChI=1S/C11H21N5OS/c1-3-17-6-4-5-13-11(16-12)15-8-10-7-14-9(2)18-10/h7H,3-6,8,12H2,1-2H3,(H2,13,15,16)
InChIKeyLEAGRVHRGOHHDK-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.79
Rot. Bonds7

About 1-amino-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine

1-amino-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine (PubChem CID 104884875) has the molecular formula C11H21N5OS and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-amino-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-amino-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
PubChem CID104884875
Molecular FormulaC11H21N5OS
Molecular Weight271.39 g/mol
Exact Mass271.15
IUPAC Name1-amino-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1cnc(C)s1)NN
InChIInChI=1S/C11H21N5OS/c1-3-17-6-4-5-13-11(16-12)15-8-10-7-14-9(2)18-10/h7H,3-6,8,12H2,1-2H3,(H2,13,15,16)
InChIKeyLEAGRVHRGOHHDK-UHFFFAOYSA-N
XLogP0.79
TPSA84.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-[(4,5-dimethylthiophen-2-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 104886530
1-amino-3-(3-ethoxypropyl)-2-(1H-imidazol-5-ylmethyl)guanidine
CID 104887166
1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111512812
1-butyl-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111151239
1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 116512385
1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004624
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111276628
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)guanidine
CID 116511199
1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111224638
1-amino-3-(3-ethoxypropyl)-2-(3-phenoxypropyl)guanidine
CID 116513377
1-amino-2-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3-(3-methoxypropyl)guanidine
CID 114181155
1-amino-2-(3-ethoxypropyl)-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 106412597

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-amino-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine (CID 104884875) is 1-amino-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-amino-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-amino-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine is CCOCCCN/C(=N\Cc1cnc(C)s1)NN.
What is the InChIKey of 1-amino-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The InChIKey is LEAGRVHRGOHHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5OS/c1-3-17-6-4-5-13-11(16-12)15-8-10-7-14-9(2)18-10/h7H,3-6,8,12H2,1-2H3,(H2,13,15,16).
What are the key properties of 1-amino-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
1-amino-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine has a molecular weight of 271.39 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 104884875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).