1-[[4-(3,5-dimethylphenoxy)-3-methylphenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

C22H29N3O3S — CID 111143616

IUPAC1-[[4-(3,5-dimethylphenoxy)-3-methylphenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCc1ccc(Oc2cc(C)cc(C)c2)c(C)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C22H29N3O3S/c1-15-9-16(2)11-20(10-15)28-21-6-5-18(12-17(21)3)13-24-22(23-4)25-19-7-8-29(26,27)14-19/h5-6,9-12,19H,7-8,13-14H2,1-4H3,(H2,23,24,25)
InChIKeyPNDAYLMKILCDFQ-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.26
Rot. Bonds5

About 1-[[4-(3,5-dimethylphenoxy)-3-methylphenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

1-[[4-(3,5-dimethylphenoxy)-3-methylphenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (PubChem CID 111143616) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-[[4-(3,5-dimethylphenoxy)-3-methylphenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(3,5-dimethylphenoxy)-3-methylphenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
PubChem CID111143616
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name1-[[4-(3,5-dimethylphenoxy)-3-methylphenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCc1ccc(Oc2cc(C)cc(C)c2)c(C)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C22H29N3O3S/c1-15-9-16(2)11-20(10-15)28-21-6-5-18(12-17(21)3)13-24-22(23-4)25-19-7-8-29(26,27)14-19/h5-6,9-12,19H,7-8,13-14H2,1-4H3,(H2,23,24,25)
InChIKeyPNDAYLMKILCDFQ-UHFFFAOYSA-N
XLogP3.26
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.26
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-(1,1-dioxothiolan-3-yl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111142703
1-(1,1-dioxothiolan-3-yl)-3-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methylguanidine
CID 111761157
1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine
CID 111792342
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111792353
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
CID 111142799
2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111140525
1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111835089
1-(1,1-dioxothiolan-3-yl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111142999
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111141784
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111142081
N-[4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 111141599
1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111141971

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3,5-dimethylphenoxy)-3-methylphenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The IUPAC name of 1-[[4-(3,5-dimethylphenoxy)-3-methylphenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (CID 111143616) is 1-[[4-(3,5-dimethylphenoxy)-3-methylphenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.
What is the SMILES notation for 1-[[4-(3,5-dimethylphenoxy)-3-methylphenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The canonical SMILES for 1-[[4-(3,5-dimethylphenoxy)-3-methylphenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is C/N=C(\NCc1ccc(Oc2cc(C)cc(C)c2)c(C)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[[4-(3,5-dimethylphenoxy)-3-methylphenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The InChIKey is PNDAYLMKILCDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-15-9-16(2)11-20(10-15)28-21-6-5-18(12-17(21)3)13-24-22(23-4)25-19-7-8-29(26,27)14-19/h5-6,9-12,19H,7-8,13-14H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[[4-(3,5-dimethylphenoxy)-3-methylphenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
1-[[4-(3,5-dimethylphenoxy)-3-methylphenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine has a molecular weight of 415.56 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3,5-dimethylphenoxy)-3-methylphenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is sourced from PubChem (CID 111143616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).