4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide

C22H23N3O2S2 — CID 58119282

IUPAC4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide
SMILESCC(=O)Cc1ccc2nc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)sc2c1
InChIInChI=1S/C22H23N3O2S2/c1-13(26)11-14-5-10-17-18(12-14)29-21(23-17)25-20(28)24-19(27)15-6-8-16(9-7-15)22(2,3)4/h5-10,12H,11H2,1-4H3,(H2,23,24,25,27,28)
InChIKeyKTFIDXOWTXJMAL-UHFFFAOYSA-N
MW425.58 g/mol
LogP4.85
Rot. Bonds4

About 4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide

4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide (PubChem CID 58119282) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide
PubChem CID58119282
Molecular FormulaC22H23N3O2S2
Molecular Weight425.58 g/mol
Exact Mass425.12
IUPAC Name4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide
SMILESCC(=O)Cc1ccc2nc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)sc2c1
InChIInChI=1S/C22H23N3O2S2/c1-13(26)11-14-5-10-17-18(12-14)29-21(23-17)25-20(28)24-19(27)15-6-8-16(9-7-15)22(2,3)4/h5-10,12H,11H2,1-4H3,(H2,23,24,25,27,28)
InChIKeyKTFIDXOWTXJMAL-UHFFFAOYSA-N
XLogP4.85
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1305718
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide
CID 5188777
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3256743
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide
CID 5175386
N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide
CID 2905350
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-ethylbenzamide
CID 53269145
3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 5134910
N-[(4-benzylphenyl)carbamothioyl]-4-tert-butylbenzamide;4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide;4-tert-butyl-N-[[3-methoxy-4-(3-methyl-2-oxobutyl)phenyl]carbamothioyl]benzamide;4-tert-butyl-N-[[3-methoxy-4-(2-oxohexyl)phenyl]carbamothioyl]benzamide;4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide;4-tert-butyl-N-[[4-(2-oxopropyl)phenyl]carbamothioyl]benzamide;4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide
CID 161052061
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 5197092
4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4306717
methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128924
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitrobenzamide
CID 5188775

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide (CID 58119282) is 4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide is CC(=O)Cc1ccc2nc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)sc2c1.
What is the InChIKey of 4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide?
The InChIKey is KTFIDXOWTXJMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c1-13(26)11-14-5-10-17-18(12-14)29-21(23-17)25-20(28)24-19(27)15-6-8-16(9-7-15)22(2,3)4/h5-10,12H,11H2,1-4H3,(H2,23,24,25,27,28).
What are the key properties of 4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide?
4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide has a molecular weight of 425.58 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide is sourced from PubChem (CID 58119282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).