(E)-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide

C25H26N6O2S — CID 23097218

IUPAC(E)-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccco4)cc3n2)cc1
InChIInChI=1S/C25H26N6O2S/c1-4-30(5-2)18-8-10-19(11-9-18)31-28-22-15-17(3)21(16-23(22)29-31)26-25(34)27-24(32)13-12-20-7-6-14-33-20/h6-16H,4-5H2,1-3H3,(H2,26,27,32,34)/b13-12+
InChIKeyQTJHJZBUMFXMKM-OUKQBFOZSA-N
MW474.59 g/mol
LogP4.69
Rot. Bonds7

About (E)-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide

(E)-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 23097218) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is (E)-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID23097218
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name(E)-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccco4)cc3n2)cc1
InChIInChI=1S/C25H26N6O2S/c1-4-30(5-2)18-8-10-19(11-9-18)31-28-22-15-17(3)21(16-23(22)29-31)26-25(34)27-24(32)13-12-20-7-6-14-33-20/h6-16H,4-5H2,1-3H3,(H2,26,27,32,34)/b13-12+
InChIKeyQTJHJZBUMFXMKM-OUKQBFOZSA-N
XLogP4.69
TPSA88.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide
CID 17316807
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 23095228
3-bromo-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 21168828
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 21168897
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-ethoxybenzamide
CID 3778009
N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide
CID 1344869
(E)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 23096627
(E)-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17316872
(E)-3-(furan-2-yl)-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 884035
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide
CID 2957047
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide
CID 17316919
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide
CID 21167882

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 23097218) is (E)-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccco4)cc3n2)cc1.
What is the InChIKey of (E)-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is QTJHJZBUMFXMKM-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-4-30(5-2)18-8-10-19(11-9-18)31-28-22-15-17(3)21(16-23(22)29-31)26-25(34)27-24(32)13-12-20-7-6-14-33-20/h6-16H,4-5H2,1-3H3,(H2,26,27,32,34)/b13-12+.
What are the key properties of (E)-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 474.59 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 23097218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).