1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-methylthiourea

C13H15N3O3S2 — CID 5239104

IUPAC1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1cccc(S(=O)(=O)NCc2ccco2)c1
InChIInChI=1S/C13H15N3O3S2/c1-14-13(20)16-10-4-2-6-12(8-10)21(17,18)15-9-11-5-3-7-19-11/h2-8,15H,9H2,1H3,(H2,14,16,20)
InChIKeyQTXVWEVXYRIAKW-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.67
Rot. Bonds5

About 1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-methylthiourea

1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-methylthiourea (PubChem CID 5239104) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-methylthiourea
PubChem CID5239104
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Name1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1cccc(S(=O)(=O)NCc2ccco2)c1
InChIInChI=1S/C13H15N3O3S2/c1-14-13(20)16-10-4-2-6-12(8-10)21(17,18)15-9-11-5-3-7-19-11/h2-8,15H,9H2,1H3,(H2,14,16,20)
InChIKeyQTXVWEVXYRIAKW-UHFFFAOYSA-N
XLogP1.67
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-methylthiourea?
The IUPAC name of 1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-methylthiourea (CID 5239104) is 1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-methylthiourea.
What is the SMILES notation for 1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-methylthiourea?
The canonical SMILES for 1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-methylthiourea is CNC(=S)Nc1cccc(S(=O)(=O)NCc2ccco2)c1.
What is the InChIKey of 1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-methylthiourea?
The InChIKey is QTXVWEVXYRIAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-14-13(20)16-10-4-2-6-12(8-10)21(17,18)15-9-11-5-3-7-19-11/h2-8,15H,9H2,1H3,(H2,14,16,20).
What are the key properties of 1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-methylthiourea?
1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-methylthiourea has a molecular weight of 325.42 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-methylthiourea is sourced from PubChem (CID 5239104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).