1-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-propan-2-ylguanidine

C21H24N4O2S — CID 10318585

IUPAC1-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-propan-2-ylguanidine
SMILESCOc1ccc(-c2nc(N/C(N)=N/C(C)C)sc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H24N4O2S/c1-13(2)23-20(22)25-21-24-18(14-5-9-16(26-3)10-6-14)19(28-21)15-7-11-17(27-4)12-8-15/h5-13H,1-4H3,(H3,22,23,24,25)
InChIKeyYPWUXRRNLWBXNY-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.63
Rot. Bonds6

About 1-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-propan-2-ylguanidine

1-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-propan-2-ylguanidine (PubChem CID 10318585) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-propan-2-ylguanidine
PubChem CID10318585
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name1-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-propan-2-ylguanidine
SMILESCOc1ccc(-c2nc(N/C(N)=N/C(C)C)sc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H24N4O2S/c1-13(2)23-20(22)25-21-24-18(14-5-9-16(26-3)10-6-14)19(28-21)15-7-11-17(27-4)12-8-15/h5-13H,1-4H3,(H3,22,23,24,25)
InChIKeyYPWUXRRNLWBXNY-UHFFFAOYSA-N
XLogP4.63
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-propan-2-ylguanidine?
The IUPAC name of 1-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-propan-2-ylguanidine (CID 10318585) is 1-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-propan-2-ylguanidine.
What is the SMILES notation for 1-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-propan-2-ylguanidine?
The canonical SMILES for 1-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-propan-2-ylguanidine is COc1ccc(-c2nc(N/C(N)=N/C(C)C)sc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-propan-2-ylguanidine?
The InChIKey is YPWUXRRNLWBXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-13(2)23-20(22)25-21-24-18(14-5-9-16(26-3)10-6-14)19(28-21)15-7-11-17(27-4)12-8-15/h5-13H,1-4H3,(H3,22,23,24,25).
What are the key properties of 1-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-propan-2-ylguanidine?
1-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-propan-2-ylguanidine has a molecular weight of 396.52 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-propan-2-ylguanidine is sourced from PubChem (CID 10318585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).