1-butyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine

C12H22N4S — CID 111772592

IUPAC1-butyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1sc(C)nc1C
InChIInChI=1S/C12H22N4S/c1-5-6-7-14-12(13-4)15-8-11-9(2)16-10(3)17-11/h5-8H2,1-4H3,(H2,13,14,15)
InChIKeyQJFSTZRMFBZMSN-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.23
Rot. Bonds5

About 1-butyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine

1-butyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine (PubChem CID 111772592) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-butyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine
PubChem CID111772592
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name1-butyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1sc(C)nc1C
InChIInChI=1S/C12H22N4S/c1-5-6-7-14-12(13-4)15-8-11-9(2)16-10(3)17-11/h5-8H2,1-4H3,(H2,13,14,15)
InChIKeyQJFSTZRMFBZMSN-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-pentylguanidine
CID 111772096
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111772639
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-pentylguanidine
CID 111760665
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111774090
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-heptan-2-yl-2-methylguanidine
CID 111773166
1-(3-butoxypropyl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine
CID 111763969
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine
CID 119163257
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111775485
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide
CID 119163268
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 119146190
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-pentylguanidine
CID 111772100
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 111977674

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-butyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine (CID 111772592) is 1-butyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-butyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine is CCCCN/C(=N\C)NCc1sc(C)nc1C.
What is the InChIKey of 1-butyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine?
The InChIKey is QJFSTZRMFBZMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-5-6-7-14-12(13-4)15-8-11-9(2)16-10(3)17-11/h5-8H2,1-4H3,(H2,13,14,15).
What are the key properties of 1-butyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine?
1-butyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine has a molecular weight of 254.40 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111772592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).