2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine

C13H21N3OS — CID 111830972

IUPAC2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCCc1cccs1)NCC1(C)COC1
InChIInChI=1S/C13H21N3OS/c1-13(9-17-10-13)8-16-12(14-2)15-6-5-11-4-3-7-18-11/h3-4,7H,5-6,8-10H2,1-2H3,(H2,14,15,16)
InChIKeyNHJOANPONKUKNW-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.49
Rot. Bonds5

About 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine

2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111830972) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111830972
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCCc1cccs1)NCC1(C)COC1
InChIInChI=1S/C13H21N3OS/c1-13(9-17-10-13)8-16-12(14-2)15-6-5-11-4-3-7-18-11/h3-4,7H,5-6,8-10H2,1-2H3,(H2,14,15,16)
InChIKeyNHJOANPONKUKNW-UHFFFAOYSA-N
XLogP1.49
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(1-methylcyclopentyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111766427
1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119148730
1-(cyclopropylmethyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349588
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119149756
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350092
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350254
2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111350666
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111766480
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349158
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188
1-hexyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111161241
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111351240

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine (CID 111830972) is 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine is C/N=C(/NCCc1cccs1)NCC1(C)COC1.
What is the InChIKey of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is NHJOANPONKUKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-13(9-17-10-13)8-16-12(14-2)15-6-5-11-4-3-7-18-11/h3-4,7H,5-6,8-10H2,1-2H3,(H2,14,15,16).
What are the key properties of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 267.40 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111830972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).