[3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate

C17H19N3OS2 — CID 127028785

IUPAC[3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
SMILESO=C(CCSC(=S)NCc1cccnc1)NCc1ccccc1
InChIInChI=1S/C17H19N3OS2/c21-16(19-12-14-5-2-1-3-6-14)8-10-23-17(22)20-13-15-7-4-9-18-11-15/h1-7,9,11H,8,10,12-13H2,(H,19,21)(H,20,22)
InChIKeyIHFFUOFGRLSSFG-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.90
Rot. Bonds7

About [3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate

[3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 127028785) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is [3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name[3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID127028785
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name[3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
SMILESO=C(CCSC(=S)NCc1cccnc1)NCc1ccccc1
InChIInChI=1S/C17H19N3OS2/c21-16(19-12-14-5-2-1-3-6-14)8-10-23-17(22)20-13-15-7-4-9-18-11-15/h1-7,9,11H,8,10,12-13H2,(H,19,21)(H,20,22)
InChIKeyIHFFUOFGRLSSFG-UHFFFAOYSA-N
XLogP2.90
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate 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

(3-oxo-3-phenylpropyl) N-(pyridin-3-ylmethyl)carbamodithioate
CID 138552987
[3-(3,4-dichlorophenyl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
CID 138552939
3-(benzenesulfonyl)-N-(pyridin-3-ylmethyl)propanamide
CID 17310054
3-oxo-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 102234842
3,3-diphenyl-N-(pyridin-3-ylmethyl)propanamide
CID 690534
1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
2-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 801778
3-methoxy-N-(pyridin-3-ylmethyl)propanamide
CID 110839174
2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(pyridin-3-ylmethyl)acetamide
CID 5128594
3-(1H-indol-3-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 4806902
N-[3-[4-[3-[[4-oxo-4-(pyridin-3-ylmethylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-(pyridin-3-ylmethyl)butanediamide
CID 164614008
3-[(4-chlorophenyl)methylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 109021790

Frequently Asked Questions

What is the IUPAC name of [3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of [3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate (CID 127028785) is [3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for [3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for [3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate is O=C(CCSC(=S)NCc1cccnc1)NCc1ccccc1.
What is the InChIKey of [3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is IHFFUOFGRLSSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c21-16(19-12-14-5-2-1-3-6-14)8-10-23-17(22)20-13-15-7-4-9-18-11-15/h1-7,9,11H,8,10,12-13H2,(H,19,21)(H,20,22).
What are the key properties of [3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate?
[3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 345.49 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 127028785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).