1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine

C12H21N3S — CID 110964445

IUPAC1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NC(C)(C)C
InChIInChI=1S/C12H21N3S/c1-5-13-11(15-12(2,3)4)14-8-10-6-7-16-9-10/h6-7,9H,5,8H2,1-4H3,(H2,13,14,15)
InChIKeyGNBXJHBYSCMXBU-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.60
Rot. Bonds3

About 1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine

1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine (PubChem CID 110964445) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
PubChem CID110964445
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NC(C)(C)C
InChIInChI=1S/C12H21N3S/c1-5-13-11(15-12(2,3)4)14-8-10-6-7-16-9-10/h6-7,9H,5,8H2,1-4H3,(H2,13,14,15)
InChIKeyGNBXJHBYSCMXBU-UHFFFAOYSA-N
XLogP2.60
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.60
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-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
1-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine
CID 111125859
1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111343647
1-[2-(dimethylamino)-2-methylpropyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111938870
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111607046
1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111135395
tert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate
CID 111887439
1-ethyl-3-(3-methylbutan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111000522
1-[2-(diethylamino)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941186
N-tert-butyl-3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111941422
1-[(2,2-dimethylcyclopropyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 119140378
1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939426

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine (CID 110964445) is 1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccsc1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
The InChIKey is GNBXJHBYSCMXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-5-13-11(15-12(2,3)4)14-8-10-6-7-16-9-10/h6-7,9H,5,8H2,1-4H3,(H2,13,14,15).
What are the key properties of 1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine has a molecular weight of 239.39 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 110964445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).