1-butan-2-yl-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine

C15H28N4S — CID 111545331

IUPAC1-butan-2-yl-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCCc1nc(C(C)(C)C)cs1
InChIInChI=1S/C15H28N4S/c1-7-11(2)18-14(16-6)17-9-8-13-19-12(10-20-13)15(3,4)5/h10-11H,7-9H2,1-6H3,(H2,16,17,18)
InChIKeyACIQPUODKZADOD-UHFFFAOYSA-N
MW296.48 g/mol
LogP2.95
Rot. Bonds5

About 1-butan-2-yl-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine

1-butan-2-yl-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine (PubChem CID 111545331) has the molecular formula C15H28N4S and a molecular weight of 296.48 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
PubChem CID111545331
Molecular FormulaC15H28N4S
Molecular Weight296.48 g/mol
Exact Mass296.20
IUPAC Name1-butan-2-yl-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCCc1nc(C(C)(C)C)cs1
InChIInChI=1S/C15H28N4S/c1-7-11(2)18-14(16-6)17-9-8-13-19-12(10-20-13)15(3,4)5/h10-11H,7-9H2,1-6H3,(H2,16,17,18)
InChIKeyACIQPUODKZADOD-UHFFFAOYSA-N
XLogP2.95
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 52.95
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

1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 111545883
1-(3-butoxypropyl)-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111836784
1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110946020
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111837127
1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110946019
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111837299
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111839599
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111835513
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111836197
3-amino-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylbutanamide
CID 120503773
N-butan-2-yl-3-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111688025
2-methyl-N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]propanamide
CID 111688602

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-butan-2-yl-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine (CID 111545331) is 1-butan-2-yl-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-butan-2-yl-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-butan-2-yl-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine is CCC(C)N/C(=N\C)NCCc1nc(C(C)(C)C)cs1.
What is the InChIKey of 1-butan-2-yl-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The InChIKey is ACIQPUODKZADOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4S/c1-7-11(2)18-14(16-6)17-9-8-13-19-12(10-20-13)15(3,4)5/h10-11H,7-9H2,1-6H3,(H2,16,17,18).
What are the key properties of 1-butan-2-yl-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
1-butan-2-yl-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine has a molecular weight of 296.48 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111545331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).