2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine

C16H24N4S2 — CID 111257803

IUPAC2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1csc(C(C)(C)C)n1)NCc1cccs1
InChIInChI=1S/C16H24N4S2/c1-5-17-15(19-10-13-7-6-8-21-13)18-9-12-11-22-14(20-12)16(2,3)4/h6-8,11H,5,9-10H2,1-4H3,(H2,17,18,19)
InChIKeyBTCWVEWQEPUHNW-UHFFFAOYSA-N
MW336.53 g/mol
LogP3.76
Rot. Bonds5

About 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine

2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111257803) has the molecular formula C16H24N4S2 and a molecular weight of 336.53 g/mol. Its IUPAC name is 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111257803
Molecular FormulaC16H24N4S2
Molecular Weight336.53 g/mol
Exact Mass336.14
IUPAC Name2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1csc(C(C)(C)C)n1)NCc1cccs1
InChIInChI=1S/C16H24N4S2/c1-5-17-15(19-10-13-7-6-8-21-13)18-9-12-11-22-14(20-12)16(2,3)4/h6-8,11H,5,9-10H2,1-4H3,(H2,17,18,19)
InChIKeyBTCWVEWQEPUHNW-UHFFFAOYSA-N
XLogP3.76
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111351420
1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111832772
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109432045
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014058
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900708
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587499
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934457
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934456
1-ethyl-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111257719
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258581
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905639

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine (CID 111257803) is 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1csc(C(C)(C)C)n1)NCc1cccs1.
What is the InChIKey of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is BTCWVEWQEPUHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S2/c1-5-17-15(19-10-13-7-6-8-21-13)18-9-12-11-22-14(20-12)16(2,3)4/h6-8,11H,5,9-10H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine?
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 336.53 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111257803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).