1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine

C21H27N3O2S — CID 109467712

IUPAC1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
SMILESCc1ccc(C/N=C(\NCC2CCS(=O)(=O)CC2)Nc2ccccc2)cc1
InChIInChI=1S/C21H27N3O2S/c1-17-7-9-18(10-8-17)15-22-21(24-20-5-3-2-4-6-20)23-16-19-11-13-27(25,26)14-12-19/h2-10,19H,11-16H2,1H3,(H2,22,23,24)
InChIKeyJJVDRHQUFMJSBW-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.38
Rot. Bonds5

About 1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine

1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine (PubChem CID 109467712) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine.

Molecular Properties

Compound Name1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
PubChem CID109467712
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
SMILESCc1ccc(C/N=C(\NCC2CCS(=O)(=O)CC2)Nc2ccccc2)cc1
InChIInChI=1S/C21H27N3O2S/c1-17-7-9-18(10-8-17)15-22-21(24-20-5-3-2-4-6-20)23-16-19-11-13-27(25,26)14-12-19/h2-10,19H,11-16H2,1H3,(H2,22,23,24)
InChIKeyJJVDRHQUFMJSBW-UHFFFAOYSA-N
XLogP3.38
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.38
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

5-[(E)-2-[4-(difluoromethyl)phenyl]ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)-4,5-dihydropyrimidin-2-amine
CID 89362220
4-cyclobutyl-2-N-[3-(1-ethylsulfinylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
CID 151111115
4-cyclobutyl-2-N-[3-(1-ethylsulfonylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
CID 151325025
5-[(3-fluorophenyl)methyl]-N-[4-(methylsulfonylmethyl)phenyl]-1,4-dihydropyrimidin-2-amine
CID 173218858
5-(4-fluorophenyl)-N-[4-(methylsulfonylmethyl)phenyl]-1,4-dihydropyrimidin-2-amine
CID 173218928
5-[(4-fluorophenyl)methyl]-N-[4-(methylsulfonylmethyl)phenyl]-1,4-dihydropyrimidin-2-amine
CID 173219024
5-(4-methylphenyl)-1,1-dioxo-N-phenyl-4H-1,4-thiazin-3-amine
CID 12317214
N,5-bis(4-methylphenyl)-1,1-dioxo-4H-1,4-thiazin-3-amine
CID 12317215
4-methyl-1,1-dioxo-N,5-diphenyl-1,4-thiazin-3-amine
CID 12317216
4-methyl-N-(4-methylphenyl)-1,1-dioxo-5-phenyl-1,4-thiazin-3-amine
CID 12317217
4-methyl-5-(4-methylphenyl)-1,1-dioxo-N-phenyl-1,4-thiazin-3-amine
CID 12317218
4-methyl-N,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazin-3-amine
CID 12317219

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
The IUPAC name of 1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine (CID 109467712) is 1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine.
What is the SMILES notation for 1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
The canonical SMILES for 1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine is Cc1ccc(C/N=C(\NCC2CCS(=O)(=O)CC2)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
The InChIKey is JJVDRHQUFMJSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-17-7-9-18(10-8-17)15-22-21(24-20-5-3-2-4-6-20)23-16-19-11-13-27(25,26)14-12-19/h2-10,19H,11-16H2,1H3,(H2,22,23,24).
What are the key properties of 1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine has a molecular weight of 385.53 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine is sourced from PubChem (CID 109467712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).