2-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-3-phenylguanidine

C14H17N3O3S — CID 46379210

IUPAC2-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-3-phenylguanidine
SMILESCc1ccc(C/N=C(/Nc2ccccc2)NS(C)(=O)=O)o1
InChIInChI=1S/C14H17N3O3S/c1-11-8-9-13(20-11)10-15-14(17-21(2,18)19)16-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H2,15,16,17)
InChIKeyALVUWEKBUUVNAJ-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.11
Rot. Bonds4

About 2-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-3-phenylguanidine

2-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-3-phenylguanidine (PubChem CID 46379210) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-3-phenylguanidine.

Molecular Properties

Compound Name2-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-3-phenylguanidine
PubChem CID46379210
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-3-phenylguanidine
SMILESCc1ccc(C/N=C(/Nc2ccccc2)NS(C)(=O)=O)o1
InChIInChI=1S/C14H17N3O3S/c1-11-8-9-13(20-11)10-15-14(17-21(2,18)19)16-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H2,15,16,17)
InChIKeyALVUWEKBUUVNAJ-UHFFFAOYSA-N
XLogP2.11
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.11
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-methylsulfonyl-3-phenyl-2-(1-phenylethyl)guanidine
CID 46379201
1-amino-2-[(5-methylfuran-2-yl)methyl]-3-propylguanidine
CID 116511027
2-cycloheptyl-1-methylsulfonyl-3-phenylguanidine
CID 46379193
1-amino-3-(2-methoxyethyl)-2-[(5-methylfuran-2-yl)methyl]guanidine
CID 116511034
2-benzyl-1-(4-methoxyphenyl)-3-(trifluoromethylsulfonyl)guanidine
CID 102482991
N-[2-[(5-methylfuran-2-yl)methylamino]phenyl]methanesulfonamide
CID 43744046
N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 64584740
1-(diaminomethylidene)-2-[(5-methylfuran-2-yl)methyl]guanidine
CID 21213
2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine
CID 111046617
1-cyclopentyl-2-[(5-methylfuran-2-yl)methyl]guanidine
CID 62525249
2-[2-(methanesulfonamido)-2-methylpropyl]-1-phenylguanidine
CID 63859317
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111062609

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-3-phenylguanidine?
The IUPAC name of 2-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-3-phenylguanidine (CID 46379210) is 2-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-3-phenylguanidine.
What is the SMILES notation for 2-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-3-phenylguanidine?
The canonical SMILES for 2-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-3-phenylguanidine is Cc1ccc(C/N=C(/Nc2ccccc2)NS(C)(=O)=O)o1.
What is the InChIKey of 2-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-3-phenylguanidine?
The InChIKey is ALVUWEKBUUVNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-11-8-9-13(20-11)10-15-14(17-21(2,18)19)16-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H2,15,16,17).
What are the key properties of 2-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-3-phenylguanidine?
2-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-3-phenylguanidine has a molecular weight of 307.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-3-phenylguanidine is sourced from PubChem (CID 46379210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).