O-(pyridin-3-ylmethyl) N-(2-aminophenyl)-N-[(4-methylphenyl)methyl]carbamothioate

C21H21N3OS — CID 173177445

IUPACO-(pyridin-3-ylmethyl) N-(2-aminophenyl)-N-[(4-methylphenyl)methyl]carbamothioate
SMILESCc1ccc(CN(C(=S)OCc2cccnc2)c2ccccc2N)cc1
InChIInChI=1S/C21H21N3OS/c1-16-8-10-17(11-9-16)14-24(20-7-3-2-6-19(20)22)21(26)25-15-18-5-4-12-23-13-18/h2-13H,14-15,22H2,1H3
InChIKeyOILABMOEFASBIF-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.48
Rot. Bonds5

About O-(pyridin-3-ylmethyl) N-(2-aminophenyl)-N-[(4-methylphenyl)methyl]carbamothioate

O-(pyridin-3-ylmethyl) N-(2-aminophenyl)-N-[(4-methylphenyl)methyl]carbamothioate (PubChem CID 173177445) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is O-(pyridin-3-ylmethyl) N-(2-aminophenyl)-N-[(4-methylphenyl)methyl]carbamothioate.

Molecular Properties

Compound NameO-(pyridin-3-ylmethyl) N-(2-aminophenyl)-N-[(4-methylphenyl)methyl]carbamothioate
PubChem CID173177445
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC NameO-(pyridin-3-ylmethyl) N-(2-aminophenyl)-N-[(4-methylphenyl)methyl]carbamothioate
SMILESCc1ccc(CN(C(=S)OCc2cccnc2)c2ccccc2N)cc1
InChIInChI=1S/C21H21N3OS/c1-16-8-10-17(11-9-16)14-24(20-7-3-2-6-19(20)22)21(26)25-15-18-5-4-12-23-13-18/h2-13H,14-15,22H2,1H3
InChIKeyOILABMOEFASBIF-UHFFFAOYSA-N
XLogP4.48
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(pyridin-3-ylmethyl) N-(2-aminophenyl)-N-[(4-methylphenyl)methyl]carbamothioate?
The IUPAC name of O-(pyridin-3-ylmethyl) N-(2-aminophenyl)-N-[(4-methylphenyl)methyl]carbamothioate (CID 173177445) is O-(pyridin-3-ylmethyl) N-(2-aminophenyl)-N-[(4-methylphenyl)methyl]carbamothioate.
What is the SMILES notation for O-(pyridin-3-ylmethyl) N-(2-aminophenyl)-N-[(4-methylphenyl)methyl]carbamothioate?
The canonical SMILES for O-(pyridin-3-ylmethyl) N-(2-aminophenyl)-N-[(4-methylphenyl)methyl]carbamothioate is Cc1ccc(CN(C(=S)OCc2cccnc2)c2ccccc2N)cc1.
What is the InChIKey of O-(pyridin-3-ylmethyl) N-(2-aminophenyl)-N-[(4-methylphenyl)methyl]carbamothioate?
The InChIKey is OILABMOEFASBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-16-8-10-17(11-9-16)14-24(20-7-3-2-6-19(20)22)21(26)25-15-18-5-4-12-23-13-18/h2-13H,14-15,22H2,1H3.
What are the key properties of O-(pyridin-3-ylmethyl) N-(2-aminophenyl)-N-[(4-methylphenyl)methyl]carbamothioate?
O-(pyridin-3-ylmethyl) N-(2-aminophenyl)-N-[(4-methylphenyl)methyl]carbamothioate has a molecular weight of 363.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(pyridin-3-ylmethyl) N-(2-aminophenyl)-N-[(4-methylphenyl)methyl]carbamothioate is sourced from PubChem (CID 173177445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).