3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide

C14H16N2O3S2 — CID 106998104

IUPAC3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc(C(N)=S)cc2C)o1
InChIInChI=1S/C14H16N2O3S2/c1-9-7-11(14(15)20)4-6-13(9)21(17,18)16-8-12-5-3-10(2)19-12/h3-7,16H,8H2,1-2H3,(H2,15,20)
InChIKeyIORITVZNFATSGP-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.01
Rot. Bonds5

About 3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide

3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide (PubChem CID 106998104) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide
PubChem CID106998104
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Name3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc(C(N)=S)cc2C)o1
InChIInChI=1S/C14H16N2O3S2/c1-9-7-11(14(15)20)4-6-13(9)21(17,18)16-8-12-5-3-10(2)19-12/h3-7,16H,8H2,1-2H3,(H2,15,20)
InChIKeyIORITVZNFATSGP-UHFFFAOYSA-N
XLogP2.01
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzamide
CID 81466871
4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106998562
4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide
CID 106998289
3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106998420
3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 106399412
3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide
CID 106998240
3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide
CID 106998653
4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106997779
2-amino-4-bromo-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 55081929
5-amino-2-fluoro-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 55081883
2-amino-5-chloro-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 62522972
4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106997804

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide (CID 106998104) is 3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide is Cc1ccc(CNS(=O)(=O)c2ccc(C(N)=S)cc2C)o1.
What is the InChIKey of 3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide?
The InChIKey is IORITVZNFATSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-9-7-11(14(15)20)4-6-13(9)21(17,18)16-8-12-5-3-10(2)19-12/h3-7,16H,8H2,1-2H3,(H2,15,20).
What are the key properties of 3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide?
3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide has a molecular weight of 324.43 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 106998104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).