1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine

C13H21N3OS — CID 111965631

IUPAC1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCC1(CO)CC1
InChIInChI=1S/C13H21N3OS/c1-2-14-12(15-8-11-4-3-7-18-11)16-9-13(10-17)5-6-13/h3-4,7,17H,2,5-6,8-10H2,1H3,(H2,14,15,16)
InChIKeyXCOOMLHQZPJFHX-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.58
Rot. Bonds6

About 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine

1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111965631) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111965631
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCC1(CO)CC1
InChIInChI=1S/C13H21N3OS/c1-2-14-12(15-8-11-4-3-7-18-11)16-9-13(10-17)5-6-13/h3-4,7,17H,2,5-6,8-10H2,1H3,(H2,14,15,16)
InChIKeyXCOOMLHQZPJFHX-UHFFFAOYSA-N
XLogP1.58
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.58
H-Bond Donors ≤ 53
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

1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 109469720
1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111260313
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-ethyl-2-(furan-2-ylmethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine
CID 111965367
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111965734
1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257527
1-ethyl-3-propyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111225400
1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111965879
1-amino-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 116513135
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111638706
1-ethyl-3-prop-2-ynyl-2-(thiophen-2-ylmethyl)guanidine
CID 111260173
1-ethyl-3-(2-methylpropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111178780

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine (CID 111965631) is 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1cccs1)NCC1(CO)CC1.
What is the InChIKey of 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is XCOOMLHQZPJFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-2-14-12(15-8-11-4-3-7-18-11)16-9-13(10-17)5-6-13/h3-4,7,17H,2,5-6,8-10H2,1H3,(H2,14,15,16).
What are the key properties of 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine?
1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 267.40 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111965631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).