1-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine

C11H19N3S — CID 111125859

IUPAC1-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NC(C)C
InChIInChI=1S/C11H19N3S/c1-4-12-11(14-9(2)3)13-7-10-5-6-15-8-10/h5-6,8-9H,4,7H2,1-3H3,(H2,12,13,14)
InChIKeyVJPNVNOXUKPONW-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.21
Rot. Bonds4

About 1-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine

1-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine (PubChem CID 111125859) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 1-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine
PubChem CID111125859
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name1-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NC(C)C
InChIInChI=1S/C11H19N3S/c1-4-12-11(14-9(2)3)13-7-10-5-6-15-8-10/h5-6,8-9H,4,7H2,1-3H3,(H2,12,13,14)
InChIKeyVJPNVNOXUKPONW-UHFFFAOYSA-N
XLogP2.21
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-methylbutan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111000522
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 110964445
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124392
1-[2-(diethylamino)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941186
1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111343647
1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111135395
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111999766
1-ethyl-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111257719
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111316731
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940393
1-[(2,2-dimethylcyclopropyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 119140378

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine (CID 111125859) is 1-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccsc1)NC(C)C.
What is the InChIKey of 1-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine?
The InChIKey is VJPNVNOXUKPONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-4-12-11(14-9(2)3)13-7-10-5-6-15-8-10/h5-6,8-9H,4,7H2,1-3H3,(H2,12,13,14).
What are the key properties of 1-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine?
1-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine has a molecular weight of 225.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111125859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).