N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]pyridine-3-carboxamide

C22H20N6O2S — CID 1324228

IUPACN-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]pyridine-3-carboxamide
SMILESCCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccnc4)cc3n2)cc1
InChIInChI=1S/C22H20N6O2S/c1-3-30-17-8-6-16(7-9-17)28-26-19-11-14(2)18(12-20(19)27-28)24-22(31)25-21(29)15-5-4-10-23-13-15/h4-13H,3H2,1-2H3,(H2,24,25,29,31)
InChIKeyGYHMEANDBZAESQ-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.65
Rot. Bonds5

About N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]pyridine-3-carboxamide

N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]pyridine-3-carboxamide (PubChem CID 1324228) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]pyridine-3-carboxamide
PubChem CID1324228
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC NameN-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]pyridine-3-carboxamide
SMILESCCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccnc4)cc3n2)cc1
InChIInChI=1S/C22H20N6O2S/c1-3-30-17-8-6-16(7-9-17)28-26-19-11-14(2)18(12-20(19)27-28)24-22(31)25-21(29)15-5-4-10-23-13-15/h4-13H,3H2,1-2H3,(H2,24,25,29,31)
InChIKeyGYHMEANDBZAESQ-UHFFFAOYSA-N
XLogP3.65
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 1345438
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-ethoxybenzamide
CID 3778009
4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17115316
3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 23988877
N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(2-methylpropoxy)benzamide
CID 23793528
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide
CID 4503742
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 23095228
N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]propanamide
CID 806738
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17115229
3-ethoxy-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17027188
3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17104671
3,5-diethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 1365245

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]pyridine-3-carboxamide (CID 1324228) is N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]pyridine-3-carboxamide is CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccnc4)cc3n2)cc1.
What is the InChIKey of N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]pyridine-3-carboxamide?
The InChIKey is GYHMEANDBZAESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-3-30-17-8-6-16(7-9-17)28-26-19-11-14(2)18(12-20(19)27-28)24-22(31)25-21(29)15-5-4-10-23-13-15/h4-13H,3H2,1-2H3,(H2,24,25,29,31).
What are the key properties of N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]pyridine-3-carboxamide?
N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]pyridine-3-carboxamide has a molecular weight of 432.51 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 1324228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).