[3-(3,4-dichlorophenyl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate

C16H14Cl2N2OS2 — CID 138552939

IUPAC[3-(3,4-dichlorophenyl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
SMILESO=C(CCSC(=S)NCc1cccnc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N2OS2/c17-13-4-3-12(8-14(13)18)15(21)5-7-23-16(22)20-10-11-2-1-6-19-9-11/h1-4,6,8-9H,5,7,10H2,(H,20,22)
InChIKeyAKHXTNQVAGNHNE-UHFFFAOYSA-N
MW385.34 g/mol
LogP4.77
Rot. Bonds6

About [3-(3,4-dichlorophenyl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate

[3-(3,4-dichlorophenyl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 138552939) has the molecular formula C16H14Cl2N2OS2 and a molecular weight of 385.34 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID138552939
Molecular FormulaC16H14Cl2N2OS2
Molecular Weight385.34 g/mol
Exact Mass383.99
IUPAC Name[3-(3,4-dichlorophenyl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
SMILESO=C(CCSC(=S)NCc1cccnc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N2OS2/c17-13-4-3-12(8-14(13)18)15(21)5-7-23-16(22)20-10-11-2-1-6-19-9-11/h1-4,6,8-9H,5,7,10H2,(H,20,22)
InChIKeyAKHXTNQVAGNHNE-UHFFFAOYSA-N
XLogP4.77
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 54.77
H-Bond Donors ≤ 51
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-(3,4-dichlorophenyl)-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-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
CID 127028785
1-(4-chloro-3-methoxyphenyl)-3-pyridin-3-ylpropan-1-one
CID 105113721
4-chloro-3-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)benzamide
CID 58791127
2-chloro-N-(pyridin-3-ylmethyl)benzamide
CID 669068
1-(4-chloro-3-methoxyphenyl)-2-pyridin-3-ylethanone
CID 79698529
3,4-dichloro-N-[2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]ethyl]benzamide
CID 78889118
1-(3,4-dichlorophenyl)-3-phenylpropan-1-one
CID 18351990
2-(3,4-dimethylphenyl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide
CID 82123368
3-(2,6-dichlorophenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 100600054
N-(3,4-dichlorophenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963625
5-(3,4-dichloroanilino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 109191293

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of [3-(3,4-dichlorophenyl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate (CID 138552939) is [3-(3,4-dichlorophenyl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for [3-(3,4-dichlorophenyl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate is O=C(CCSC(=S)NCc1cccnc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [3-(3,4-dichlorophenyl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is AKHXTNQVAGNHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2OS2/c17-13-4-3-12(8-14(13)18)15(21)5-7-23-16(22)20-10-11-2-1-6-19-9-11/h1-4,6,8-9H,5,7,10H2,(H,20,22).
What are the key properties of [3-(3,4-dichlorophenyl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate?
[3-(3,4-dichlorophenyl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 385.34 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 138552939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).