1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

C12H22N4S — CID 110946020

IUPAC1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCC(C)N/C(=N\C)NCCc1csc(C)n1
InChIInChI=1S/C12H22N4S/c1-5-9(2)15-12(13-4)14-7-6-11-8-17-10(3)16-11/h8-9H,5-7H2,1-4H3,(H2,13,14,15)
InChIKeyZHXXWBNKKFAIII-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.96
Rot. Bonds5

About 1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 110946020) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID110946020
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCC(C)N/C(=N\C)NCCc1csc(C)n1
InChIInChI=1S/C12H22N4S/c1-5-9(2)15-12(13-4)14-7-6-11-8-17-10(3)16-11/h8-9H,5-7H2,1-4H3,(H2,13,14,15)
InChIKeyZHXXWBNKKFAIII-UHFFFAOYSA-N
XLogP1.96
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.96
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-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110946019
1-[2-(diethylamino)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932134
N-butan-2-yl-3-[[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111932567
(2S)-N-[(2S)-butan-2-yl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]propanamide
CID 95590660
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110942560
1-(2-ethylhexyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111127985
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111234449
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934024
1-[(2R)-butan-2-yl]-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 95573145
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934023
2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932495
1-(4-ethoxybutyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933992

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 110946020) is 1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is CCC(C)N/C(=N\C)NCCc1csc(C)n1.
What is the InChIKey of 1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is ZHXXWBNKKFAIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-5-9(2)15-12(13-4)14-7-6-11-8-17-10(3)16-11/h8-9H,5-7H2,1-4H3,(H2,13,14,15).
What are the key properties of 1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 254.40 g/mol, XLogP of 1.96, 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-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 110946020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).