1-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

C17H27N3O2S2 — CID 111968391

IUPAC1-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCc1cc2c(s1)CCC(C)(C)C2)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H27N3O2S2/c1-17(2)6-4-15-12(9-17)8-14(23-15)10-19-16(18-3)20-13-5-7-24(21,22)11-13/h8,13H,4-7,9-11H2,1-3H3,(H2,18,19,20)
InChIKeyRPAWOKGWKLKPMP-UHFFFAOYSA-N
MW369.56 g/mol
LogP2.12
Rot. Bonds3

About 1-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

1-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (PubChem CID 111968391) has the molecular formula C17H27N3O2S2 and a molecular weight of 369.56 g/mol. Its IUPAC name is 1-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
PubChem CID111968391
Molecular FormulaC17H27N3O2S2
Molecular Weight369.56 g/mol
Exact Mass369.15
IUPAC Name1-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCc1cc2c(s1)CCC(C)(C)C2)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H27N3O2S2/c1-17(2)6-4-15-12(9-17)8-14(23-15)10-19-16(18-3)20-13-5-7-24(21,22)11-13/h8,13H,4-7,9-11H2,1-3H3,(H2,18,19,20)
InChIKeyRPAWOKGWKLKPMP-UHFFFAOYSA-N
XLogP2.12
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.56
LogP ≤ 52.12
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-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140477
1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111141349
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111142188
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111142843
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111835033
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
CID 111142799
1-(1,1-dioxothiolan-3-yl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111142703
1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine
CID 111792342
1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111835089
1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140285
1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210
1-(1,1-dioxothiolan-3-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111143227

Frequently Asked Questions

What is the IUPAC name of 1-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The IUPAC name of 1-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (CID 111968391) is 1-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.
What is the SMILES notation for 1-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The canonical SMILES for 1-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is C/N=C(\NCc1cc2c(s1)CCC(C)(C)C2)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The InChIKey is RPAWOKGWKLKPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S2/c1-17(2)6-4-15-12(9-17)8-14(23-15)10-19-16(18-3)20-13-5-7-24(21,22)11-13/h8,13H,4-7,9-11H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
1-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine has a molecular weight of 369.56 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is sourced from PubChem (CID 111968391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).