1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine

C21H24N4OS — CID 111182365

IUPAC1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OC)cc1)NCc1sc(-c2ccccc2)nc1C
InChIInChI=1S/C21H24N4OS/c1-15-19(27-20(25-15)17-7-5-4-6-8-17)14-24-21(22-2)23-13-16-9-11-18(26-3)12-10-16/h4-12H,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyKLNADPBSJWNMJI-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.99
Rot. Bonds6

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

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine (PubChem CID 111182365) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
PubChem CID111182365
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OC)cc1)NCc1sc(-c2ccccc2)nc1C
InChIInChI=1S/C21H24N4OS/c1-15-19(27-20(25-15)17-7-5-4-6-8-17)14-24-21(22-2)23-13-16-9-11-18(26-3)12-10-16/h4-12H,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyKLNADPBSJWNMJI-UHFFFAOYSA-N
XLogP3.99
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.99
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

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111202691
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111346043
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897612
1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111237513
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111182045
1-tert-butyl-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110966691
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125158
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111266676
2-methyl-1-(3-methylbutyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110978938
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(1-phenylethyl)guanidine
CID 110949730
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551771
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111762100

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine (CID 111182365) is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine is C/N=C(/NCc1ccc(OC)cc1)NCc1sc(-c2ccccc2)nc1C.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine?
The InChIKey is KLNADPBSJWNMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-15-19(27-20(25-15)17-7-5-4-6-8-17)14-24-21(22-2)23-13-16-9-11-18(26-3)12-10-16/h4-12H,13-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine?
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine has a molecular weight of 380.52 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111182365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).