N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide

C24H21N5O2S — CID 1344869

IUPACN-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)C=Cc4ccccc4)cc3n2)cc1
InChIInChI=1S/C24H21N5O2S/c1-16-14-21-22(28-29(27-21)18-9-11-19(31-2)12-10-18)15-20(16)25-24(32)26-23(30)13-8-17-6-4-3-5-7-17/h3-15H,1-2H3,(H2,25,26,30,32)
InChIKeyQQIJZLTVWNJFOT-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.26
Rot. Bonds5

About N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide

N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 1344869) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide
PubChem CID1344869
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC NameN-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)C=Cc4ccccc4)cc3n2)cc1
InChIInChI=1S/C24H21N5O2S/c1-16-14-21-22(28-29(27-21)18-9-11-19(31-2)12-10-18)15-20(16)25-24(32)26-23(30)13-8-17-6-4-3-5-7-17/h3-15H,1-2H3,(H2,25,26,30,32)
InChIKeyQQIJZLTVWNJFOT-UHFFFAOYSA-N
XLogP4.26
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.26
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)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17220501
(E)-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-phenylprop-2-enamide
CID 1275862
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 3833174
2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 1336213
N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-phenylprop-2-enamide
CID 1277229
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2-phenoxyacetamide
CID 1004471
4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17104704
N-[(2,4-dimethylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 920780
(Z)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92949934
(E)-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 23097218
N-[(2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 871823
3-methoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 1204224

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide (CID 1344869) is N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide is COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)C=Cc4ccccc4)cc3n2)cc1.
What is the InChIKey of N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is QQIJZLTVWNJFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-16-14-21-22(28-29(27-21)18-9-11-19(31-2)12-10-18)15-20(16)25-24(32)26-23(30)13-8-17-6-4-3-5-7-17/h3-15H,1-2H3,(H2,25,26,30,32).
What are the key properties of N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide?
N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 443.53 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 1344869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).