4-benzoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide

C22H19N3O2S2 — CID 4177688

IUPAC4-benzoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1nc2c(s1)CCCC2)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H19N3O2S2/c26-19(14-6-2-1-3-7-14)15-10-12-16(13-11-15)20(27)24-21(28)25-22-23-17-8-4-5-9-18(17)29-22/h1-3,6-7,10-13H,4-5,8-9H2,(H2,23,24,25,27,28)
InChIKeySDKZEZKPAIDMCI-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.38
Rot. Bonds4

About 4-benzoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide

4-benzoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide (PubChem CID 4177688) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 4-benzoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-benzoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide
PubChem CID4177688
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC Name4-benzoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1nc2c(s1)CCCC2)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H19N3O2S2/c26-19(14-6-2-1-3-7-14)15-10-12-16(13-11-15)20(27)24-21(28)25-22-23-17-8-4-5-9-18(17)29-22/h1-3,6-7,10-13H,4-5,8-9H2,(H2,23,24,25,27,28)
InChIKeySDKZEZKPAIDMCI-UHFFFAOYSA-N
XLogP4.38
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide?
The IUPAC name of 4-benzoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide (CID 4177688) is 4-benzoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide.
What is the SMILES notation for 4-benzoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide?
The canonical SMILES for 4-benzoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide is O=C(NC(=S)Nc1nc2c(s1)CCCC2)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-benzoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide?
The InChIKey is SDKZEZKPAIDMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c26-19(14-6-2-1-3-7-14)15-10-12-16(13-11-15)20(27)24-21(28)25-22-23-17-8-4-5-9-18(17)29-22/h1-3,6-7,10-13H,4-5,8-9H2,(H2,23,24,25,27,28).
What are the key properties of 4-benzoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide?
4-benzoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide has a molecular weight of 421.55 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide is sourced from PubChem (CID 4177688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).