4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide

C13H14N2O3S2 — CID 106998562

IUPAC4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)NCc1ccoc1
InChIInChI=1S/C13H14N2O3S2/c1-9-6-11(13(14)19)2-3-12(9)20(16,17)15-7-10-4-5-18-8-10/h2-6,8,15H,7H2,1H3,(H2,14,19)
InChIKeyVAJMHYMPGUXQEO-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.70
Rot. Bonds5

About 4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide

4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide (PubChem CID 106998562) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide
PubChem CID106998562
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)NCc1ccoc1
InChIInChI=1S/C13H14N2O3S2/c1-9-6-11(13(14)19)2-3-12(9)20(16,17)15-7-10-4-5-18-8-10/h2-6,8,15H,7H2,1H3,(H2,14,19)
InChIKeyVAJMHYMPGUXQEO-UHFFFAOYSA-N
XLogP1.70
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.70
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-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106998104
5-(furan-3-ylmethylsulfamoyl)-2,4-dimethylbenzoic acid
CID 115588805
3-(furan-3-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid
CID 115588816
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-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide
CID 106998653
4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106997779
4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106997804
3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide
CID 106998240
5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide
CID 114365803
O-ethyl 4-(ethylsulfamoyl)-3-methylbenzenecarbothioate
CID 54518369

Frequently Asked Questions

What is the IUPAC name of 4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide?
The IUPAC name of 4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide (CID 106998562) is 4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)NCc1ccoc1.
What is the InChIKey of 4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide?
The InChIKey is VAJMHYMPGUXQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-9-6-11(13(14)19)2-3-12(9)20(16,17)15-7-10-4-5-18-8-10/h2-6,8,15H,7H2,1H3,(H2,14,19).
What are the key properties of 4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide?
4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide has a molecular weight of 310.40 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 106998562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).