3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide

C26H27N5O3S — CID 3293171

IUPAC3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(OCC)cc4)nc3c2)c1
InChIInChI=1S/C26H27N5O3S/c1-3-5-15-34-22-8-6-7-18(16-22)25(32)28-26(35)27-19-9-14-23-24(17-19)30-31(29-23)20-10-12-21(13-11-20)33-4-2/h6-14,16-17H,3-5,15H2,1-2H3,(H2,27,28,32,35)
InChIKeyZKSMOXHGDJKHJG-UHFFFAOYSA-N
MW489.60 g/mol
LogP5.12
Rot. Bonds9

About 3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide

3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide (PubChem CID 3293171) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
PubChem CID3293171
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(OCC)cc4)nc3c2)c1
InChIInChI=1S/C26H27N5O3S/c1-3-5-15-34-22-8-6-7-18(16-22)25(32)28-26(35)27-19-9-14-23-24(17-19)30-31(29-23)20-10-12-21(13-11-20)33-4-2/h6-14,16-17H,3-5,15H2,1-2H3,(H2,27,28,32,35)
InChIKeyZKSMOXHGDJKHJG-UHFFFAOYSA-N
XLogP5.12
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17314469
N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113608
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
3-butan-2-yloxy-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide
CID 17219936
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642948
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-propoxybenzamide
CID 17219968
3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17230964
3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1337004

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide (CID 3293171) is 3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(OCC)cc4)nc3c2)c1.
What is the InChIKey of 3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The InChIKey is ZKSMOXHGDJKHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-3-5-15-34-22-8-6-7-18(16-22)25(32)28-26(35)27-19-9-14-23-24(17-19)30-31(29-23)20-10-12-21(13-11-20)33-4-2/h6-14,16-17H,3-5,15H2,1-2H3,(H2,27,28,32,35).
What are the key properties of 3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide has a molecular weight of 489.60 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 3293171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).