1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine

C15H23N3O2S — CID 111816518

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine
SMILESCSCCCC/N=C(\N)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H23N3O2S/c1-21-10-3-2-7-17-15(16)18-12-5-6-13-14(11-12)20-9-4-8-19-13/h5-6,11H,2-4,7-10H2,1H3,(H3,16,17,18)
InChIKeyWZMQSBBXKNXBQN-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.72
Rot. Bonds6

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine (PubChem CID 111816518) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine
PubChem CID111816518
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine
SMILESCSCCCC/N=C(\N)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H23N3O2S/c1-21-10-3-2-7-17-15(16)18-12-5-6-13-14(11-12)20-9-4-8-19-13/h5-6,11H,2-4,7-10H2,1H3,(H3,16,17,18)
InChIKeyWZMQSBBXKNXBQN-UHFFFAOYSA-N
XLogP2.72
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[4-(diethylamino)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111060028
2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111816702
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111816086
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine
CID 111033104
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 111813717
1-(2,3-dihydro-1H-inden-5-yl)-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816505
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111035522
2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111090032
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-piperidin-1-ylethyl)guanidine
CID 119117746
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-hydroxycyclobutyl)ethyl]guanidine;hydroiodide
CID 120913769
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 119118816

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine (CID 111816518) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine is CSCCCC/N=C(\N)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine?
The InChIKey is WZMQSBBXKNXBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-21-10-3-2-7-17-15(16)18-12-5-6-13-14(11-12)20-9-4-8-19-13/h5-6,11H,2-4,7-10H2,1H3,(H3,16,17,18).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine has a molecular weight of 309.44 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111816518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).