N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide

C22H23N3O7S2 — CID 17171037

IUPACN-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc(OC)c1OC
InChIInChI=1S/C22H23N3O7S2/c1-29-18-11-14(12-19(30-2)20(18)31-3)21(26)25-22(33)24-15-6-8-17(9-7-15)34(27,28)23-13-16-5-4-10-32-16/h4-12,23H,13H2,1-3H3,(H2,24,25,26,33)
InChIKeyUASRHDLJYVJTDH-UHFFFAOYSA-N
MW505.57 g/mol
LogP2.91
Rot. Bonds9

About N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide

N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 17171037) has the molecular formula C22H23N3O7S2 and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID17171037
Molecular FormulaC22H23N3O7S2
Molecular Weight505.57 g/mol
Exact Mass505.10
IUPAC NameN-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc(OC)c1OC
InChIInChI=1S/C22H23N3O7S2/c1-29-18-11-14(12-19(30-2)20(18)31-3)21(26)25-22(33)24-15-6-8-17(9-7-15)34(27,28)23-13-16-5-4-10-32-16/h4-12,23H,13H2,1-3H3,(H2,24,25,26,33)
InChIKeyUASRHDLJYVJTDH-UHFFFAOYSA-N
XLogP2.91
TPSA128.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17171054
N-(furan-2-ylmethylcarbamothioyl)-3,4,5-trimethoxybenzamide
CID 1248224
5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17171112
N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17171029
5-bromo-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17171120
4-(furan-2-ylmethylsulfamoyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 55709322
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161275
1-(3,5-dimethylphenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea
CID 25039568
[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea
CID 169358880
N-[4-(furan-2-ylmethylcarbamoyl)phenyl]-3,4,5-trimethoxybenzamide
CID 28638324
N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5178536
N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17171044

Frequently Asked Questions

What is the IUPAC name of N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide (CID 17171037) is N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc(OC)c1OC.
What is the InChIKey of N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is UASRHDLJYVJTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7S2/c1-29-18-11-14(12-19(30-2)20(18)31-3)21(26)25-22(33)24-15-6-8-17(9-7-15)34(27,28)23-13-16-5-4-10-32-16/h4-12,23H,13H2,1-3H3,(H2,24,25,26,33).
What are the key properties of N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 505.57 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 17171037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).