1-methyl-3-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]urea

C11H19N3O2S — CID 23452126

IUPAC1-methyl-3-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]urea
SMILESCNCc1ccc(CSCCNC(=O)NC)o1
InChIInChI=1S/C11H19N3O2S/c1-12-7-9-3-4-10(16-9)8-17-6-5-14-11(15)13-2/h3-4,12H,5-8H2,1-2H3,(H2,13,14,15)
InChIKeyCWSPSMROBPDAGO-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.16
Rot. Bonds7

About 1-methyl-3-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]urea

1-methyl-3-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]urea (PubChem CID 23452126) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-methyl-3-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]urea
PubChem CID23452126
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name1-methyl-3-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]urea
SMILESCNCc1ccc(CSCCNC(=O)NC)o1
InChIInChI=1S/C11H19N3O2S/c1-12-7-9-3-4-10(16-9)8-17-6-5-14-11(15)13-2/h3-4,12H,5-8H2,1-2H3,(H2,13,14,15)
InChIKeyCWSPSMROBPDAGO-UHFFFAOYSA-N
XLogP1.16
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]urea?
The IUPAC name of 1-methyl-3-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]urea (CID 23452126) is 1-methyl-3-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]urea.
What is the SMILES notation for 1-methyl-3-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]urea?
The canonical SMILES for 1-methyl-3-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]urea is CNCc1ccc(CSCCNC(=O)NC)o1.
What is the InChIKey of 1-methyl-3-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]urea?
The InChIKey is CWSPSMROBPDAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-12-7-9-3-4-10(16-9)8-17-6-5-14-11(15)13-2/h3-4,12H,5-8H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-methyl-3-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]urea?
1-methyl-3-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]urea has a molecular weight of 257.36 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]urea is sourced from PubChem (CID 23452126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).