4-(diethylsulfamoyl)-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide

C20H22N6O3S3 — CID 2384970

IUPAC4-(diethylsulfamoyl)-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(NC(=S)Nc3ccccc3)s2)cc1
InChIInChI=1S/C20H22N6O3S3/c1-3-26(4-2)32(28,29)16-12-10-14(11-13-16)17(27)22-19-24-25-20(31-19)23-18(30)21-15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3,(H,22,24,27)(H2,21,23,25,30)
InChIKeyBPTQYFJQMGCOQZ-UHFFFAOYSA-N
MW490.64 g/mol
LogP3.63
Rot. Bonds8

About 4-(diethylsulfamoyl)-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide

4-(diethylsulfamoyl)-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 2384970) has the molecular formula C20H22N6O3S3 and a molecular weight of 490.64 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(diethylsulfamoyl)-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID2384970
Molecular FormulaC20H22N6O3S3
Molecular Weight490.64 g/mol
Exact Mass490.09
IUPAC Name4-(diethylsulfamoyl)-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(NC(=S)Nc3ccccc3)s2)cc1
InChIInChI=1S/C20H22N6O3S3/c1-3-26(4-2)32(28,29)16-12-10-14(11-13-16)17(27)22-19-24-25-20(31-19)23-18(30)21-15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3,(H,22,24,27)(H2,21,23,25,30)
InChIKeyBPTQYFJQMGCOQZ-UHFFFAOYSA-N
XLogP3.63
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(benzenesulfonamido)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2210290
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[methyl(phenylsulfonyl)amino]benzamide
CID 1309961
3-Methyl-N-[5-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017486
N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-sulfanylidenemethyl]benzamide
CID 1615340
3-Methyl-N-{5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}benzamide
CID 16017527
4-methyl-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide
CID 1547875
N-({4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}carbamothioyl)-4-fluorobenzamide
CID 1946732
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 2094245
4-[ethyl(phenyl)sulfamoyl]-N-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 2155656
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2441045
4-(dipropylsulfamoyl)-N-{4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}benzamide
CID 2839288
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 2998296

Frequently Asked Questions

What is the IUPAC name of 4-(diethylsulfamoyl)-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-(diethylsulfamoyl)-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide (CID 2384970) is 4-(diethylsulfamoyl)-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-(diethylsulfamoyl)-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-(diethylsulfamoyl)-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(NC(=S)Nc3ccccc3)s2)cc1.
What is the InChIKey of 4-(diethylsulfamoyl)-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is BPTQYFJQMGCOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S3/c1-3-26(4-2)32(28,29)16-12-10-14(11-13-16)17(27)22-19-24-25-20(31-19)23-18(30)21-15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3,(H,22,24,27)(H2,21,23,25,30).
What are the key properties of 4-(diethylsulfamoyl)-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide?
4-(diethylsulfamoyl)-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 490.64 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylsulfamoyl)-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 2384970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).