1-(3,5-dimethylphenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea

C20H21N3O3S2 — CID 25039568

IUPAC1-(3,5-dimethylphenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea
SMILESCc1cc(C)cc(NC(=S)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)c1
InChIInChI=1S/C20H21N3O3S2/c1-14-10-15(2)12-17(11-14)23-20(27)22-16-5-7-19(8-6-16)28(24,25)21-13-18-4-3-9-26-18/h3-12,21H,13H2,1-2H3,(H2,22,23,27)
InChIKeyOIMJIDPNASRBRD-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.18
Rot. Bonds6

About 1-(3,5-dimethylphenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea

1-(3,5-dimethylphenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea (PubChem CID 25039568) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea
PubChem CID25039568
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name1-(3,5-dimethylphenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea
SMILESCc1cc(C)cc(NC(=S)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)c1
InChIInChI=1S/C20H21N3O3S2/c1-14-10-15(2)12-17(11-14)23-20(27)22-16-5-7-19(8-6-16)28(24,25)21-13-18-4-3-9-26-18/h3-12,21H,13H2,1-2H3,(H2,22,23,27)
InChIKeyOIMJIDPNASRBRD-UHFFFAOYSA-N
XLogP4.18
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(furan-2-ylmethylsulfamoyl)phenyl]-3-(2-methylprop-2-enyl)thiourea
CID 25035237
[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea
CID 169358880
N-(3,5-dimethylphenyl)-3-(furan-2-ylmethylsulfamoyl)benzamide
CID 26696313
N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 17171037
3-bromo-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-4-methylbenzamide
CID 17170937
4-fluoro-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17171054
N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17171044
N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17171029
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]acetamide
CID 108806522
N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-3-[(3-methylphenyl)sulfonylamino]propanamide
CID 4968582
N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 43911419
5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17171112

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea (CID 25039568) is 1-(3,5-dimethylphenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea is Cc1cc(C)cc(NC(=S)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea?
The InChIKey is OIMJIDPNASRBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-14-10-15(2)12-17(11-14)23-20(27)22-16-5-7-19(8-6-16)28(24,25)21-13-18-4-3-9-26-18/h3-12,21H,13H2,1-2H3,(H2,22,23,27).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea?
1-(3,5-dimethylphenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea has a molecular weight of 415.54 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 25039568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).