1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine

C18H29N3O2S — CID 111045914

IUPAC1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C18H29N3O2S/c1-3-4-10-19-18(20-12-16-7-5-15(2)6-8-16)21-13-17-9-11-24(22,23)14-17/h5-8,17H,3-4,9-14H2,1-2H3,(H2,19,20,21)
InChIKeyQFENEAIJHGGWLB-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.27
Rot. Bonds7

About 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine

1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine (PubChem CID 111045914) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine
PubChem CID111045914
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C18H29N3O2S/c1-3-4-10-19-18(20-12-16-7-5-15(2)6-8-16)21-13-17-9-11-24(22,23)14-17/h5-8,17H,3-4,9-14H2,1-2H3,(H2,19,20,21)
InChIKeyQFENEAIJHGGWLB-UHFFFAOYSA-N
XLogP2.27
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-[(4-methylphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111090202
1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 109467712
1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161046
1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine
CID 116512548
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899428
1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111046619
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128616
1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111466134
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111894060
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266178
1-butyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111066411
1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111112014

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine (CID 111045914) is 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine is CCCCN/C(=N\Cc1ccc(C)cc1)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine?
The InChIKey is QFENEAIJHGGWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-3-4-10-19-18(20-12-16-7-5-15(2)6-8-16)21-13-17-9-11-24(22,23)14-17/h5-8,17H,3-4,9-14H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine?
1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine has a molecular weight of 351.52 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111045914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).