2-(4-methoxyphenoxy)-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]acetamide

C22H19N5O3S — CID 1048153

IUPAC2-(4-methoxyphenoxy)-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]acetamide
SMILESCOc1ccc(OCC(=O)NC(=S)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1
InChIInChI=1S/C22H19N5O3S/c1-29-17-8-10-18(11-9-17)30-14-21(28)24-22(31)23-15-7-12-19-20(13-15)26-27(25-19)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H2,23,24,28,31)
InChIKeyODCNUVWRMFRZBE-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.32
Rot. Bonds6

About 2-(4-methoxyphenoxy)-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]acetamide

2-(4-methoxyphenoxy)-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]acetamide (PubChem CID 1048153) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]acetamide
PubChem CID1048153
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name2-(4-methoxyphenoxy)-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]acetamide
SMILESCOc1ccc(OCC(=O)NC(=S)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1
InChIInChI=1S/C22H19N5O3S/c1-29-17-8-10-18(11-9-17)30-14-21(28)24-22(31)23-15-7-12-19-20(13-15)26-27(25-19)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H2,23,24,28,31)
InChIKeyODCNUVWRMFRZBE-UHFFFAOYSA-N
XLogP3.32
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.32
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-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 1209257
2-(4-methoxyphenoxy)-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]acetamide
CID 17220163
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2-phenoxyacetamide
CID 1004471
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)carbamothioyl]acetamide
CID 922748
2,4-dimethoxy-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 17274693
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2-(4-methylphenoxy)acetamide
CID 17219939
5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
CID 1338406
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 3375828
N-(2-phenylbenzotriazol-5-yl)-4-propoxybenzamide
CID 2276912
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 5259184
3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3293171

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]acetamide?
The IUPAC name of 2-(4-methoxyphenoxy)-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]acetamide (CID 1048153) is 2-(4-methoxyphenoxy)-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenoxy)-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-methoxyphenoxy)-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]acetamide is COc1ccc(OCC(=O)NC(=S)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]acetamide?
The InChIKey is ODCNUVWRMFRZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-29-17-8-10-18(11-9-17)30-14-21(28)24-22(31)23-15-7-12-19-20(13-15)26-27(25-19)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H2,23,24,28,31).
What are the key properties of 2-(4-methoxyphenoxy)-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]acetamide?
2-(4-methoxyphenoxy)-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]acetamide has a molecular weight of 433.49 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]acetamide is sourced from PubChem (CID 1048153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).