1-methyl-3-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethylsulfanyl]urea

C14H23N3O2S2 — CID 88768821

IUPAC1-methyl-3-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethylsulfanyl]urea
SMILESCNC(=O)NSCCSCc1ccc(CN2CCCC2)o1
InChIInChI=1S/C14H23N3O2S2/c1-15-14(18)16-21-9-8-20-11-13-5-4-12(19-13)10-17-6-2-3-7-17/h4-5H,2-3,6-11H2,1H3,(H2,15,16,18)
InChIKeyUOQIVCYIAKEJHM-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.69
Rot. Bonds8

About 1-methyl-3-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethylsulfanyl]urea

1-methyl-3-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethylsulfanyl]urea (PubChem CID 88768821) has the molecular formula C14H23N3O2S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 1-methyl-3-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethylsulfanyl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethylsulfanyl]urea
PubChem CID88768821
Molecular FormulaC14H23N3O2S2
Molecular Weight329.49 g/mol
Exact Mass329.12
IUPAC Name1-methyl-3-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethylsulfanyl]urea
SMILESCNC(=O)NSCCSCc1ccc(CN2CCCC2)o1
InChIInChI=1S/C14H23N3O2S2/c1-15-14(18)16-21-9-8-20-11-13-5-4-12(19-13)10-17-6-2-3-7-17/h4-5H,2-3,6-11H2,1H3,(H2,15,16,18)
InChIKeyUOQIVCYIAKEJHM-UHFFFAOYSA-N
XLogP2.69
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethylsulfanyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethylsulfanyl]urea?
The IUPAC name of 1-methyl-3-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethylsulfanyl]urea (CID 88768821) is 1-methyl-3-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethylsulfanyl]urea.
What is the SMILES notation for 1-methyl-3-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethylsulfanyl]urea?
The canonical SMILES for 1-methyl-3-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethylsulfanyl]urea is CNC(=O)NSCCSCc1ccc(CN2CCCC2)o1.
What is the InChIKey of 1-methyl-3-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethylsulfanyl]urea?
The InChIKey is UOQIVCYIAKEJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S2/c1-15-14(18)16-21-9-8-20-11-13-5-4-12(19-13)10-17-6-2-3-7-17/h4-5H,2-3,6-11H2,1H3,(H2,15,16,18).
What are the key properties of 1-methyl-3-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethylsulfanyl]urea?
1-methyl-3-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethylsulfanyl]urea has a molecular weight of 329.49 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethylsulfanyl]urea is sourced from PubChem (CID 88768821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).