N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

C30H26ClN5O2S — CID 5236999

IUPACN-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
SMILESCCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)C=Cc4ccc(-c5ccc(Cl)cc5)o4)cc3n2)cc1
InChIInChI=1S/C30H26ClN5O2S/c1-2-3-4-20-5-12-24(13-6-20)36-34-26-16-11-23(19-27(26)35-36)32-30(39)33-29(37)18-15-25-14-17-28(38-25)21-7-9-22(31)10-8-21/h5-19H,2-4H2,1H3,(H2,32,33,37,39)
InChIKeyRJJDJVFVQLPUSG-UHFFFAOYSA-N
MW556.09 g/mol
LogP7.20
Rot. Bonds8

About N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 5236999) has the molecular formula C30H26ClN5O2S and a molecular weight of 556.09 g/mol. Its IUPAC name is N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID5236999
Molecular FormulaC30H26ClN5O2S
Molecular Weight556.09 g/mol
Exact Mass555.15
IUPAC NameN-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
SMILESCCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)C=Cc4ccc(-c5ccc(Cl)cc5)o4)cc3n2)cc1
InChIInChI=1S/C30H26ClN5O2S/c1-2-3-4-20-5-12-24(13-6-20)36-34-26-16-11-23(19-27(26)35-36)32-30(39)33-29(37)18-15-25-14-17-28(38-25)21-7-9-22(31)10-8-21/h5-19H,2-4H2,1H3,(H2,32,33,37,39)
InChIKeyRJJDJVFVQLPUSG-UHFFFAOYSA-N
XLogP7.20
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.09
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide
CID 17315686
(E)-N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21171010
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide
CID 17315674
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]prop-2-enamide
CID 17220127
N-[2-(4-bromophenyl)benzotriazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4163675
(E)-N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17318968
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-chlorobutanamide
CID 4512212
(E)-N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17316963
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 4590828
N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3904939
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4667055
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide
CID 17315052

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (CID 5236999) is N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is CCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)C=Cc4ccc(-c5ccc(Cl)cc5)o4)cc3n2)cc1.
What is the InChIKey of N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is RJJDJVFVQLPUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN5O2S/c1-2-3-4-20-5-12-24(13-6-20)36-34-26-16-11-23(19-27(26)35-36)32-30(39)33-29(37)18-15-25-14-17-28(38-25)21-7-9-22(31)10-8-21/h5-19H,2-4H2,1H3,(H2,32,33,37,39).
What are the key properties of N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 556.09 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 5236999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).