N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide

C28H32N6O2S — CID 17316885

IUPACN-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(C)c4OC)cc3n2)c(C)c1
InChIInChI=1S/C28H32N6O2S/c1-7-33(8-2)20-12-13-25(19(5)14-20)34-31-23-15-18(4)22(16-24(23)32-34)29-28(37)30-27(35)21-11-9-10-17(3)26(21)36-6/h9-16H,7-8H2,1-6H3,(H2,29,30,35,37)
InChIKeyWUQSJYCWBOMIHV-UHFFFAOYSA-N
MW516.67 g/mol
LogP5.33
Rot. Bonds7

About N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide

N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 17316885) has the molecular formula C28H32N6O2S and a molecular weight of 516.67 g/mol. Its IUPAC name is N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
PubChem CID17316885
Molecular FormulaC28H32N6O2S
Molecular Weight516.67 g/mol
Exact Mass516.23
IUPAC NameN-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(C)c4OC)cc3n2)c(C)c1
InChIInChI=1S/C28H32N6O2S/c1-7-33(8-2)20-12-13-25(19(5)14-20)34-31-23-15-18(4)22(16-24(23)32-34)29-28(37)30-27(35)21-11-9-10-17(3)26(21)36-6/h9-16H,7-8H2,1-6H3,(H2,29,30,35,37)
InChIKeyWUQSJYCWBOMIHV-UHFFFAOYSA-N
XLogP5.33
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 55.33
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 17316815
N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide
CID 22778161
3-butoxy-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17316841
2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
CID 17111155
N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide
CID 3552988
N-[[4-(diethylamino)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 1295574
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 21168897
3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide
CID 17319018
N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 17111168
(E)-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17316872
2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 17111135
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 23095228

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide?
The IUPAC name of N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide (CID 17316885) is N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide.
What is the SMILES notation for N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide?
The canonical SMILES for N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(C)c4OC)cc3n2)c(C)c1.
What is the InChIKey of N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide?
The InChIKey is WUQSJYCWBOMIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2S/c1-7-33(8-2)20-12-13-25(19(5)14-20)34-31-23-15-18(4)22(16-24(23)32-34)29-28(37)30-27(35)21-11-9-10-17(3)26(21)36-6/h9-16H,7-8H2,1-6H3,(H2,29,30,35,37).
What are the key properties of N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide?
N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide has a molecular weight of 516.67 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 17316885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).