N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide

C25H26N6OS — CID 23095228

IUPACN-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4)cc3n2)cc1
InChIInChI=1S/C25H26N6OS/c1-4-30(5-2)19-11-13-20(14-12-19)31-28-22-15-17(3)21(16-23(22)29-31)26-25(33)27-24(32)18-9-7-6-8-10-18/h6-16H,4-5H2,1-3H3,(H2,26,27,32,33)
InChIKeyGTBHSLFCKOZIIY-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.70
Rot. Bonds6

About N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide

N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide (PubChem CID 23095228) has the molecular formula C25H26N6OS and a molecular weight of 458.59 g/mol. Its IUPAC name is N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
PubChem CID23095228
Molecular FormulaC25H26N6OS
Molecular Weight458.59 g/mol
Exact Mass458.19
IUPAC NameN-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4)cc3n2)cc1
InChIInChI=1S/C25H26N6OS/c1-4-30(5-2)19-11-13-20(14-12-19)31-28-22-15-17(3)21(16-23(22)29-31)26-25(33)27-24(32)18-9-7-6-8-10-18/h6-16H,4-5H2,1-3H3,(H2,26,27,32,33)
InChIKeyGTBHSLFCKOZIIY-UHFFFAOYSA-N
XLogP4.70
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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-ethoxybenzamide
CID 3778009
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]-4-phenylbenzamide
CID 23097353
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide
CID 2957047
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 21169467
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-methoxybenzamide
CID 2206028
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 22779110
3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17104671
3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 1345438
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide
CID 21167882
(E)-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 23097218

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide (CID 23095228) is N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4)cc3n2)cc1.
What is the InChIKey of N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The InChIKey is GTBHSLFCKOZIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6OS/c1-4-30(5-2)19-11-13-20(14-12-19)31-28-22-15-17(3)21(16-23(22)29-31)26-25(33)27-24(32)18-9-7-6-8-10-18/h6-16H,4-5H2,1-3H3,(H2,26,27,32,33).
What are the key properties of N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide has a molecular weight of 458.59 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 23095228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).