1-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine

C23H29N5O2S — CID 87381012

IUPAC1-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
SMILESCCN(CC)c1ccc(-c2csc(N/C(N)=N/Cc3c(OC)cccc3OC)n2)cc1
InChIInChI=1S/C23H29N5O2S/c1-5-28(6-2)17-12-10-16(11-13-17)19-15-31-23(26-19)27-22(24)25-14-18-20(29-3)8-7-9-21(18)30-4/h7-13,15H,5-6,14H2,1-4H3,(H3,24,25,26,27)
InChIKeyVEZPWTZGIZEVIL-UHFFFAOYSA-N
MW439.59 g/mol
LogP4.60
Rot. Bonds9

About 1-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine

1-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine (PubChem CID 87381012) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 1-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
PubChem CID87381012
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name1-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
SMILESCCN(CC)c1ccc(-c2csc(N/C(N)=N/Cc3c(OC)cccc3OC)n2)cc1
InChIInChI=1S/C23H29N5O2S/c1-5-28(6-2)17-12-10-16(11-13-17)19-15-31-23(26-19)27-22(24)25-14-18-20(29-3)8-7-9-21(18)30-4/h7-13,15H,5-6,14H2,1-4H3,(H3,24,25,26,27)
InChIKeyVEZPWTZGIZEVIL-UHFFFAOYSA-N
XLogP4.60
TPSA85.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380445
2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide
CID 67386826
1-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380484
2-[(2,6-dimethoxyphenyl)methyl]-1-(4-propan-2-yl-1,3-thiazol-2-yl)guanidine
CID 67387075
1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380543
acetic acid;2-[(2,6-dimethoxyphenyl)methyl]-1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]guanidine
CID 87380709
2-[(2,6-dimethoxyphenyl)methyl]-1-(4-pyrrolidin-2-yl-1,3-thiazol-2-yl)guanidine
CID 67386277
N,N-diethyl-4-(2-hydrazinyl-1,3-thiazol-4-yl)aniline
CID 7148397
2-[(2,6-dimethoxyphenyl)methyl]-1-[4-(6-fluoroquinolin-4-yl)-1,3-thiazol-2-yl]guanidine
CID 67386854
N-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide
CID 87380596
2-[(2,6-dimethoxyphenyl)methyl]-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)guanidine;hydrobromide
CID 67386436
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 110531834

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine (CID 87381012) is 1-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine is CCN(CC)c1ccc(-c2csc(N/C(N)=N/Cc3c(OC)cccc3OC)n2)cc1.
What is the InChIKey of 1-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine?
The InChIKey is VEZPWTZGIZEVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-5-28(6-2)17-12-10-16(11-13-17)19-15-31-23(26-19)27-22(24)25-14-18-20(29-3)8-7-9-21(18)30-4/h7-13,15H,5-6,14H2,1-4H3,(H3,24,25,26,27).
What are the key properties of 1-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine?
1-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine has a molecular weight of 439.59 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 87381012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).