S-pyridin-2-yl 2-[methyl(phenylmethoxycarbonyl)amino]benzenecarbothioate

C21H18N2O3S — CID 10523706

IUPACS-pyridin-2-yl 2-[methyl(phenylmethoxycarbonyl)amino]benzenecarbothioate
SMILESCN(C(=O)OCc1ccccc1)c1ccccc1C(=O)Sc1ccccn1
InChIInChI=1S/C21H18N2O3S/c1-23(21(25)26-15-16-9-3-2-4-10-16)18-12-6-5-11-17(18)20(24)27-19-13-7-8-14-22-19/h2-14H,15H2,1H3
InChIKeyVLATYNZJSOGYDU-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.79
Rot. Bonds5

About S-pyridin-2-yl 2-[methyl(phenylmethoxycarbonyl)amino]benzenecarbothioate

S-pyridin-2-yl 2-[methyl(phenylmethoxycarbonyl)amino]benzenecarbothioate (PubChem CID 10523706) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is S-pyridin-2-yl 2-[methyl(phenylmethoxycarbonyl)amino]benzenecarbothioate.

Molecular Properties

Compound NameS-pyridin-2-yl 2-[methyl(phenylmethoxycarbonyl)amino]benzenecarbothioate
PubChem CID10523706
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC NameS-pyridin-2-yl 2-[methyl(phenylmethoxycarbonyl)amino]benzenecarbothioate
SMILESCN(C(=O)OCc1ccccc1)c1ccccc1C(=O)Sc1ccccn1
InChIInChI=1S/C21H18N2O3S/c1-23(21(25)26-15-16-9-3-2-4-10-16)18-12-6-5-11-17(18)20(24)27-19-13-7-8-14-22-19/h2-14H,15H2,1H3
InChIKeyVLATYNZJSOGYDU-UHFFFAOYSA-N
XLogP4.79
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-pyridin-2-yl 2-[methyl(phenylmethoxycarbonyl)amino]benzenecarbothioate?
The IUPAC name of S-pyridin-2-yl 2-[methyl(phenylmethoxycarbonyl)amino]benzenecarbothioate (CID 10523706) is S-pyridin-2-yl 2-[methyl(phenylmethoxycarbonyl)amino]benzenecarbothioate.
What is the SMILES notation for S-pyridin-2-yl 2-[methyl(phenylmethoxycarbonyl)amino]benzenecarbothioate?
The canonical SMILES for S-pyridin-2-yl 2-[methyl(phenylmethoxycarbonyl)amino]benzenecarbothioate is CN(C(=O)OCc1ccccc1)c1ccccc1C(=O)Sc1ccccn1.
What is the InChIKey of S-pyridin-2-yl 2-[methyl(phenylmethoxycarbonyl)amino]benzenecarbothioate?
The InChIKey is VLATYNZJSOGYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-23(21(25)26-15-16-9-3-2-4-10-16)18-12-6-5-11-17(18)20(24)27-19-13-7-8-14-22-19/h2-14H,15H2,1H3.
What are the key properties of S-pyridin-2-yl 2-[methyl(phenylmethoxycarbonyl)amino]benzenecarbothioate?
S-pyridin-2-yl 2-[methyl(phenylmethoxycarbonyl)amino]benzenecarbothioate has a molecular weight of 378.45 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyridin-2-yl 2-[methyl(phenylmethoxycarbonyl)amino]benzenecarbothioate is sourced from PubChem (CID 10523706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).