N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide

C21H20ClN3OS2 — CID 5192681

IUPACN-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCCCCc1ccc2nc(NC(=S)NC(=O)C=Cc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C21H20ClN3OS2/c1-2-3-4-15-7-11-17-18(13-15)28-21(23-17)25-20(27)24-19(26)12-8-14-5-9-16(22)10-6-14/h5-13H,2-4H2,1H3,(H2,23,24,25,26,27)
InChIKeyPEYCPATWWBRAGP-UHFFFAOYSA-N
MW430.00 g/mol
LogP5.82
Rot. Bonds6

About N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide

N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 5192681) has the molecular formula C21H20ClN3OS2 and a molecular weight of 430.00 g/mol. Its IUPAC name is N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID5192681
Molecular FormulaC21H20ClN3OS2
Molecular Weight430.00 g/mol
Exact Mass429.07
IUPAC NameN-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCCCCc1ccc2nc(NC(=S)NC(=O)C=Cc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C21H20ClN3OS2/c1-2-3-4-15-7-11-17-18(13-15)28-21(23-17)25-20(27)24-19(26)12-8-14-5-9-16(22)10-6-14/h5-13H,2-4H2,1H3,(H2,23,24,25,26,27)
InChIKeyPEYCPATWWBRAGP-UHFFFAOYSA-N
XLogP5.82
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.00
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 4507456
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide
CID 5188777
(E)-N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-(4-chlorophenyl)prop-2-enamide
CID 1343973
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide
CID 5175386
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
CID 5175137
(E)-N-(6-butyl-1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 2664303
(E)-N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17316963
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3256743
(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-butyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 6287988
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitrobenzamide
CID 5188775
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 5197092
N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 4090425

Frequently Asked Questions

What is the IUPAC name of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (CID 5192681) is N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is CCCCc1ccc2nc(NC(=S)NC(=O)C=Cc3ccc(Cl)cc3)sc2c1.
What is the InChIKey of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is PEYCPATWWBRAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3OS2/c1-2-3-4-15-7-11-17-18(13-15)28-21(23-17)25-20(27)24-19(26)12-8-14-5-9-16(22)10-6-14/h5-13H,2-4H2,1H3,(H2,23,24,25,26,27).
What are the key properties of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 430.00 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 5192681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).