N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide

C30H30N6O2S — CID 21168897

IUPACN-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc5ccccc5cc4OC)cc3n2)cc1
InChIInChI=1S/C30H30N6O2S/c1-5-35(6-2)22-11-13-23(14-12-22)36-33-26-15-19(3)25(18-27(26)34-36)31-30(39)32-29(37)24-16-20-9-7-8-10-21(20)17-28(24)38-4/h7-18H,5-6H2,1-4H3,(H2,31,32,37,39)
InChIKeyWAWQCWZOMVOXAM-UHFFFAOYSA-N
MW538.68 g/mol
LogP5.86
Rot. Bonds7

About N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide

N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide (PubChem CID 21168897) has the molecular formula C30H30N6O2S and a molecular weight of 538.68 g/mol. Its IUPAC name is N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
PubChem CID21168897
Molecular FormulaC30H30N6O2S
Molecular Weight538.68 g/mol
Exact Mass538.22
IUPAC NameN-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc5ccccc5cc4OC)cc3n2)cc1
InChIInChI=1S/C30H30N6O2S/c1-5-35(6-2)22-11-13-23(14-12-22)36-33-26-15-19(3)25(18-27(26)34-36)31-30(39)32-29(37)24-16-20-9-7-8-10-21(20)17-28(24)38-4/h7-18H,5-6H2,1-4H3,(H2,31,32,37,39)
InChIKeyWAWQCWZOMVOXAM-UHFFFAOYSA-N
XLogP5.86
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 55.86
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

N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 23095228
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-ethoxybenzamide
CID 3778009
3-bromo-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 21168828
3-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)naphthalene-2-carboxamide
CID 1345807
2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 1336213
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide
CID 2957047
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-methoxybenzamide
CID 2206028
N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17316885
4-bromo-3-methoxy-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]naphthalene-2-carboxamide
CID 17315415
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide
CID 21167882
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 21169467
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 1344053

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide (CID 21168897) is N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc5ccccc5cc4OC)cc3n2)cc1.
What is the InChIKey of N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is WAWQCWZOMVOXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2S/c1-5-35(6-2)22-11-13-23(14-12-22)36-33-26-15-19(3)25(18-27(26)34-36)31-30(39)32-29(37)24-16-20-9-7-8-10-21(20)17-28(24)38-4/h7-18H,5-6H2,1-4H3,(H2,31,32,37,39).
What are the key properties of N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 538.68 g/mol, XLogP of 5.86, 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)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 21168897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).