(E)-N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide

C26H23Cl2N5OS — CID 17316963

IUPAC(E)-N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)cc3n2)cc1
InChIInChI=1S/C26H23Cl2N5OS/c1-2-3-4-17-7-12-20(13-8-17)33-31-23-15-21(28)22(16-24(23)32-33)29-26(35)30-25(34)14-9-18-5-10-19(27)11-6-18/h5-16H,2-4H2,1H3,(H2,29,30,34,35)/b14-9+
InChIKeyPNFISKAKSANKCJ-NTEUORMPSA-N
MW524.48 g/mol
LogP6.60
Rot. Bonds7

About (E)-N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide

(E)-N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 17316963) has the molecular formula C26H23Cl2N5OS and a molecular weight of 524.48 g/mol. Its IUPAC name is (E)-N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID17316963
Molecular FormulaC26H23Cl2N5OS
Molecular Weight524.48 g/mol
Exact Mass523.10
IUPAC Name(E)-N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)cc3n2)cc1
InChIInChI=1S/C26H23Cl2N5OS/c1-2-3-4-17-7-12-20(13-8-17)33-31-23-15-21(28)22(16-24(23)32-33)29-26(35)30-25(34)14-9-18-5-10-19(27)11-6-18/h5-16H,2-4H2,1H3,(H2,29,30,34,35)/b14-9+
InChIKeyPNFISKAKSANKCJ-NTEUORMPSA-N
XLogP6.60
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.48
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 3833174
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide
CID 3285165
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17316975
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 4988716
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17316976
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5236999
(E)-N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21171010
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 5192681
(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 2209824
N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-(2,4-dichlorophenoxy)propanamide
CID 5175544
N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-methyl-2-phenoxypropanamide
CID 30308447
N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 4090425

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (CID 17316963) is (E)-N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)cc3n2)cc1.
What is the InChIKey of (E)-N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is PNFISKAKSANKCJ-NTEUORMPSA-N. The full InChI is InChI=1S/C26H23Cl2N5OS/c1-2-3-4-17-7-12-20(13-8-17)33-31-23-15-21(28)22(16-24(23)32-33)29-26(35)30-25(34)14-9-18-5-10-19(27)11-6-18/h5-16H,2-4H2,1H3,(H2,29,30,34,35)/b14-9+.
What are the key properties of (E)-N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
(E)-N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 524.48 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 17316963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).