3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1,3-thiazol-4-ylmethyl)guanidine

C11H21N5OS — CID 104884465

IUPAC3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1,3-thiazol-4-ylmethyl)guanidine
SMILESCCOCCC/N=C(\NN)N(C)Cc1cscn1
InChIInChI=1S/C11H21N5OS/c1-3-17-6-4-5-13-11(15-12)16(2)7-10-8-18-9-14-10/h8-9H,3-7,12H2,1-2H3,(H,13,15)
InChIKeyHPEIWJIPFWPPMY-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.82
Rot. Bonds7

About 3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1,3-thiazol-4-ylmethyl)guanidine

3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1,3-thiazol-4-ylmethyl)guanidine (PubChem CID 104884465) has the molecular formula C11H21N5OS and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1,3-thiazol-4-ylmethyl)guanidine.

Molecular Properties

Compound Name3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1,3-thiazol-4-ylmethyl)guanidine
PubChem CID104884465
Molecular FormulaC11H21N5OS
Molecular Weight271.39 g/mol
Exact Mass271.15
IUPAC Name3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1,3-thiazol-4-ylmethyl)guanidine
SMILESCCOCCC/N=C(\NN)N(C)Cc1cscn1
InChIInChI=1S/C11H21N5OS/c1-3-17-6-4-5-13-11(15-12)16(2)7-10-8-18-9-14-10/h8-9H,3-7,12H2,1-2H3,(H,13,15)
InChIKeyHPEIWJIPFWPPMY-UHFFFAOYSA-N
XLogP0.82
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.82
H-Bond Donors ≤ 52
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

3-amino-2-(3-ethoxypropyl)-1-methyl-1-propylguanidine
CID 104883516
3-amino-1-[(4-chlorophenyl)methyl]-2-(3-ethoxypropyl)-1-methylguanidine
CID 116514718
3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine
CID 104883670
3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 116514540
3-amino-2-(3-ethoxypropyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 116513039
3-amino-1-(2,2-dimethylpropyl)-2-(3-ethoxypropyl)-1-methylguanidine
CID 104885234
3-amino-2-(3-ethoxypropyl)-1,1-dipropylguanidine
CID 104883379
3-amino-2-(3-methoxypropyl)-1-methyl-1-(pyridin-2-ylmethyl)guanidine
CID 116513358
2-(3-ethoxypropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456876
3-amino-2-(3-ethoxypropyl)-1-(4-fluorophenyl)-1-methylguanidine
CID 116514002
3-amino-2-(3-ethoxypropyl)-1-ethyl-1-(thiophen-2-ylmethyl)guanidine
CID 116514461
2-hydroxyethyl N-methyl-N-(1,3-thiazol-4-ylmethyl)carbamate
CID 79349772

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1,3-thiazol-4-ylmethyl)guanidine?
The IUPAC name of 3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1,3-thiazol-4-ylmethyl)guanidine (CID 104884465) is 3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1,3-thiazol-4-ylmethyl)guanidine.
What is the SMILES notation for 3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1,3-thiazol-4-ylmethyl)guanidine?
The canonical SMILES for 3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1,3-thiazol-4-ylmethyl)guanidine is CCOCCC/N=C(\NN)N(C)Cc1cscn1.
What is the InChIKey of 3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1,3-thiazol-4-ylmethyl)guanidine?
The InChIKey is HPEIWJIPFWPPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5OS/c1-3-17-6-4-5-13-11(15-12)16(2)7-10-8-18-9-14-10/h8-9H,3-7,12H2,1-2H3,(H,13,15).
What are the key properties of 3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1,3-thiazol-4-ylmethyl)guanidine?
3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1,3-thiazol-4-ylmethyl)guanidine has a molecular weight of 271.39 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1,3-thiazol-4-ylmethyl)guanidine is sourced from PubChem (CID 104884465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).