1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine

C16H22N4S — CID 111775690

IUPAC1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1nc(C)c(C)s1)NCc1ccccc1C
InChIInChI=1S/C16H22N4S/c1-11-7-5-6-8-14(11)9-18-16(17-4)19-10-15-20-12(2)13(3)21-15/h5-8H,9-10H2,1-4H3,(H2,17,18,19)
InChIKeyAORHBRWXWKOZSR-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.93
Rot. Bonds4

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

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine (PubChem CID 111775690) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
PubChem CID111775690
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1nc(C)c(C)s1)NCc1ccccc1C
InChIInChI=1S/C16H22N4S/c1-11-7-5-6-8-14(11)9-18-16(17-4)19-10-15-20-12(2)13(3)21-15/h5-8H,9-10H2,1-4H3,(H2,17,18,19)
InChIKeyAORHBRWXWKOZSR-UHFFFAOYSA-N
XLogP2.93
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.93
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-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111775689
1-ethyl-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 66863219
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111773793
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111772900
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(5-phenylfuran-2-yl)methyl]guanidine;hydroiodide
CID 119158156
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111987252
2-methyl-1-[(2-methylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970324
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111983601
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360710
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 109402723
2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225502
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111796735

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine (CID 111775690) is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine is C/N=C(\NCc1nc(C)c(C)s1)NCc1ccccc1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The InChIKey is AORHBRWXWKOZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-11-7-5-6-8-14(11)9-18-16(17-4)19-10-15-20-12(2)13(3)21-15/h5-8H,9-10H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine has a molecular weight of 302.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111775690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).