2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(furan-2-ylmethyl)acetamide

C16H20N4O4S2 — CID 8561609

IUPAC2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(furan-2-ylmethyl)acetamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NCC(=O)NCc2ccco2)c1
InChIInChI=1S/C16H20N4O4S2/c1-20(2)26(22,23)14-7-3-5-12(9-14)19-16(25)18-11-15(21)17-10-13-6-4-8-24-13/h3-9H,10-11H2,1-2H3,(H,17,21)(H2,18,19,25)
InChIKeyHZOQHBSLANXFFV-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.13
Rot. Bonds7

About 2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(furan-2-ylmethyl)acetamide

2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(furan-2-ylmethyl)acetamide (PubChem CID 8561609) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(furan-2-ylmethyl)acetamide
PubChem CID8561609
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC Name2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(furan-2-ylmethyl)acetamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NCC(=O)NCc2ccco2)c1
InChIInChI=1S/C16H20N4O4S2/c1-20(2)26(22,23)14-7-3-5-12(9-14)19-16(25)18-11-15(21)17-10-13-6-4-8-24-13/h3-9H,10-11H2,1-2H3,(H,17,21)(H2,18,19,25)
InChIKeyHZOQHBSLANXFFV-UHFFFAOYSA-N
XLogP1.13
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(2-ethylphenyl)acetamide
CID 8628422
4-(dimethylsulfamoyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide
CID 18118985
[(1R)-2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 8683336
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
CID 8626970
1-[3-(dimethylamino)propyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4041337
(E)-N-[3-(dimethylsulfamoyl)phenyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 42992514
1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea
CID 8614305
2-[[3-(dimethylsulfamoyl)benzoyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 95295267
1-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-(furan-2-ylmethyl)thiourea
CID 8750030
N-[3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]phenyl]propanamide
CID 54833230
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
1-(3-cyanophenyl)-3-(furan-2-ylmethyl)thiourea
CID 8614906

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(furan-2-ylmethyl)acetamide (CID 8561609) is 2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(furan-2-ylmethyl)acetamide is CN(C)S(=O)(=O)c1cccc(NC(=S)NCC(=O)NCc2ccco2)c1.
What is the InChIKey of 2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is HZOQHBSLANXFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-20(2)26(22,23)14-7-3-5-12(9-14)19-16(25)18-11-15(21)17-10-13-6-4-8-24-13/h3-9H,10-11H2,1-2H3,(H,17,21)(H2,18,19,25).
What are the key properties of 2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(furan-2-ylmethyl)acetamide?
2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 396.49 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 8561609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).