N-(4-chlorobenzoyl)-N-[2-(pyridin-2-ylmethyl)phenyl]carbamothioate

C20H14ClN2O2S- — CID 71431465

IUPACN-(4-chlorobenzoyl)-N-[2-(pyridin-2-ylmethyl)phenyl]carbamothioate
SMILESO=C([S-])N(C(=O)c1ccc(Cl)cc1)c1ccccc1Cc1ccccn1
InChIInChI=1S/C20H15ClN2O2S/c21-16-10-8-14(9-11-16)19(24)23(20(25)26)18-7-2-1-5-15(18)13-17-6-3-4-12-22-17/h1-12H,13H2,(H,25,26)/p-1
InChIKeyWFPHEKIYSLDHRQ-UHFFFAOYSA-M
MW381.86 g/mol
LogP4.64
Rot. Bonds4

About N-(4-chlorobenzoyl)-N-[2-(pyridin-2-ylmethyl)phenyl]carbamothioate

N-(4-chlorobenzoyl)-N-[2-(pyridin-2-ylmethyl)phenyl]carbamothioate (PubChem CID 71431465) has the molecular formula C20H14ClN2O2S- and a molecular weight of 381.86 g/mol. Its IUPAC name is N-(4-chlorobenzoyl)-N-[2-(pyridin-2-ylmethyl)phenyl]carbamothioate.

Molecular Properties

Compound NameN-(4-chlorobenzoyl)-N-[2-(pyridin-2-ylmethyl)phenyl]carbamothioate
PubChem CID71431465
Molecular FormulaC20H14ClN2O2S-
Molecular Weight381.86 g/mol
Exact Mass381.05
IUPAC NameN-(4-chlorobenzoyl)-N-[2-(pyridin-2-ylmethyl)phenyl]carbamothioate
SMILESO=C([S-])N(C(=O)c1ccc(Cl)cc1)c1ccccc1Cc1ccccn1
InChIInChI=1S/C20H15ClN2O2S/c21-16-10-8-14(9-11-16)19(24)23(20(25)26)18-7-2-1-5-15(18)13-17-6-3-4-12-22-17/h1-12H,13H2,(H,25,26)/p-1
InChIKeyWFPHEKIYSLDHRQ-UHFFFAOYSA-M
XLogP4.64
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze N-(4-chlorobenzoyl)-N-[2-(pyridin-2-ylmethyl)phenyl]carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-(2-hydroxyphenyl)-N-(pyridin-2-ylmethyl)benzamide
CID 108755921
4-chloro-N-[(2-chlorophenyl)methyl]-N-pyridin-2-ylbenzamide
CID 35577356
4-fluoro-3-(pyridin-2-ylmethyl)benzoic acid
CID 107957284
1-(4-chlorophenyl)-3-hydroxy-4-pyridin-2-ylbutan-1-one
CID 25140866
N-[(4-chlorophenyl)methyl]-N-pyridin-2-ylbenzamide
CID 13304853
benzene-1,2-diamine;2-(pyridin-2-ylmethyl)phenol
CID 175372198
(E)-3-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 886894
3-chloro-5-(pyridin-2-ylmethyl)benzoic acid
CID 107957282
2-(4-chlorobenzoyl)-N,N-dipyridin-2-ylbenzamide
CID 4098418
N-oxido-N-[2-(2-pyridin-2-ylacetyl)phenyl]benzamide
CID 88807795
4-fluoro-N-(2-hydroxyphenyl)-N-(pyridin-2-ylmethyl)benzamide
CID 108755912
4-chloro-2-(pyridin-2-ylmethyl)aniline
CID 14005180

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobenzoyl)-N-[2-(pyridin-2-ylmethyl)phenyl]carbamothioate?
The IUPAC name of N-(4-chlorobenzoyl)-N-[2-(pyridin-2-ylmethyl)phenyl]carbamothioate (CID 71431465) is N-(4-chlorobenzoyl)-N-[2-(pyridin-2-ylmethyl)phenyl]carbamothioate.
What is the SMILES notation for N-(4-chlorobenzoyl)-N-[2-(pyridin-2-ylmethyl)phenyl]carbamothioate?
The canonical SMILES for N-(4-chlorobenzoyl)-N-[2-(pyridin-2-ylmethyl)phenyl]carbamothioate is O=C([S-])N(C(=O)c1ccc(Cl)cc1)c1ccccc1Cc1ccccn1.
What is the InChIKey of N-(4-chlorobenzoyl)-N-[2-(pyridin-2-ylmethyl)phenyl]carbamothioate?
The InChIKey is WFPHEKIYSLDHRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15ClN2O2S/c21-16-10-8-14(9-11-16)19(24)23(20(25)26)18-7-2-1-5-15(18)13-17-6-3-4-12-22-17/h1-12H,13H2,(H,25,26)/p-1.
What are the key properties of N-(4-chlorobenzoyl)-N-[2-(pyridin-2-ylmethyl)phenyl]carbamothioate?
N-(4-chlorobenzoyl)-N-[2-(pyridin-2-ylmethyl)phenyl]carbamothioate has a molecular weight of 381.86 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobenzoyl)-N-[2-(pyridin-2-ylmethyl)phenyl]carbamothioate is sourced from PubChem (CID 71431465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).