3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide

C25H25N5O3S — CID 1345438

IUPAC3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
SMILESCCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(OCC)c4)cc3n2)cc1
InChIInChI=1S/C25H25N5O3S/c1-4-32-19-11-9-18(10-12-19)30-28-22-13-16(3)21(15-23(22)29-30)26-25(34)27-24(31)17-7-6-8-20(14-17)33-5-2/h6-15H,4-5H2,1-3H3,(H2,26,27,31,34)
InChIKeyRLFMJTQQOGOPQG-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.65
Rot. Bonds7

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

3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide (PubChem CID 1345438) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
PubChem CID1345438
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
SMILESCCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(OCC)c4)cc3n2)cc1
InChIInChI=1S/C25H25N5O3S/c1-4-32-19-11-9-18(10-12-19)30-28-22-13-16(3)21(15-23(22)29-30)26-25(34)27-24(31)17-7-6-8-20(14-17)33-5-2/h6-15H,4-5H2,1-3H3,(H2,26,27,31,34)
InChIKeyRLFMJTQQOGOPQG-UHFFFAOYSA-N
XLogP4.65
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.65
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

N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-ethoxybenzamide
CID 3778009
N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]pyridine-3-carboxamide
CID 1324228
N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(2-methylpropoxy)benzamide
CID 23793528
3-ethoxy-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17027188
3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3293171
3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 23988877
4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17115316
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17115229
3,5-diethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 1365245
3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17104671
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide
CID 4503742
3,5-diethoxy-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide
CID 21167931

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide (CID 1345438) is 3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide is CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(OCC)c4)cc3n2)cc1.
What is the InChIKey of 3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The InChIKey is RLFMJTQQOGOPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-4-32-19-11-9-18(10-12-19)30-28-22-13-16(3)21(15-23(22)29-30)26-25(34)27-24(31)17-7-6-8-20(14-17)33-5-2/h6-15H,4-5H2,1-3H3,(H2,26,27,31,34).
What are the key properties of 3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide has a molecular weight of 475.57 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 1345438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).