N-[3-[[benzenecarbonothioyl(methyl)amino]methylsulfonyl]-2-oxopropyl]-N-methylpyridine-3-carbothioamide

C19H21N3O3S3 — CID 158743307

IUPACN-[3-[[benzenecarbonothioyl(methyl)amino]methylsulfonyl]-2-oxopropyl]-N-methylpyridine-3-carbothioamide
SMILESCN(CC(=O)CS(=O)(=O)CN(C)C(=S)c1ccccc1)C(=S)c1cccnc1
InChIInChI=1S/C19H21N3O3S3/c1-21(19(27)16-9-6-10-20-11-16)12-17(23)13-28(24,25)14-22(2)18(26)15-7-4-3-5-8-15/h3-11H,12-14H2,1-2H3
InChIKeyIMOPGIIPARGWLG-UHFFFAOYSA-N
MW435.60 g/mol
LogP1.94
Rot. Bonds8

About N-[3-[[benzenecarbonothioyl(methyl)amino]methylsulfonyl]-2-oxopropyl]-N-methylpyridine-3-carbothioamide

N-[3-[[benzenecarbonothioyl(methyl)amino]methylsulfonyl]-2-oxopropyl]-N-methylpyridine-3-carbothioamide (PubChem CID 158743307) has the molecular formula C19H21N3O3S3 and a molecular weight of 435.60 g/mol. Its IUPAC name is N-[3-[[benzenecarbonothioyl(methyl)amino]methylsulfonyl]-2-oxopropyl]-N-methylpyridine-3-carbothioamide.

Molecular Properties

Compound NameN-[3-[[benzenecarbonothioyl(methyl)amino]methylsulfonyl]-2-oxopropyl]-N-methylpyridine-3-carbothioamide
PubChem CID158743307
Molecular FormulaC19H21N3O3S3
Molecular Weight435.60 g/mol
Exact Mass435.07
IUPAC NameN-[3-[[benzenecarbonothioyl(methyl)amino]methylsulfonyl]-2-oxopropyl]-N-methylpyridine-3-carbothioamide
SMILESCN(CC(=O)CS(=O)(=O)CN(C)C(=S)c1ccccc1)C(=S)c1cccnc1
InChIInChI=1S/C19H21N3O3S3/c1-21(19(27)16-9-6-10-20-11-16)12-17(23)13-28(24,25)14-22(2)18(26)15-7-4-3-5-8-15/h3-11H,12-14H2,1-2H3
InChIKeyIMOPGIIPARGWLG-UHFFFAOYSA-N
XLogP1.94
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibenzylpyridine-3-carbothioamide
CID 125491069
N,N-dimethylpyridine-3-carboxamide;hydrogen peroxide
CID 174921681
CID 157283677
CID 157283677
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
nickel;pyridine-3-carboxylic acid
CID 174049937
iodoethane;pyridine-3-carboxylic acid
CID 158495952
N-(chloromethyl)-N-methylpyridine-3-carboxamide
CID 141227221
1-(dimethylamino)ethanol;pyridine-3-carboxylic acid
CID 23620885
calcium;hydride;pyridine-3-carboxylic acid
CID 173013176
N-methyl-N-phenylpyridine-3-carboxamide;hydrochloride
CID 110756365
N,N-dimethylpyridine-3-carboxamide;ethane
CID 142562125
silver;bis(pyridine-3-carboxylic acid);perchlorate
CID 139075999

Frequently Asked Questions

What is the IUPAC name of N-[3-[[benzenecarbonothioyl(methyl)amino]methylsulfonyl]-2-oxopropyl]-N-methylpyridine-3-carbothioamide?
The IUPAC name of N-[3-[[benzenecarbonothioyl(methyl)amino]methylsulfonyl]-2-oxopropyl]-N-methylpyridine-3-carbothioamide (CID 158743307) is N-[3-[[benzenecarbonothioyl(methyl)amino]methylsulfonyl]-2-oxopropyl]-N-methylpyridine-3-carbothioamide.
What is the SMILES notation for N-[3-[[benzenecarbonothioyl(methyl)amino]methylsulfonyl]-2-oxopropyl]-N-methylpyridine-3-carbothioamide?
The canonical SMILES for N-[3-[[benzenecarbonothioyl(methyl)amino]methylsulfonyl]-2-oxopropyl]-N-methylpyridine-3-carbothioamide is CN(CC(=O)CS(=O)(=O)CN(C)C(=S)c1ccccc1)C(=S)c1cccnc1.
What is the InChIKey of N-[3-[[benzenecarbonothioyl(methyl)amino]methylsulfonyl]-2-oxopropyl]-N-methylpyridine-3-carbothioamide?
The InChIKey is IMOPGIIPARGWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S3/c1-21(19(27)16-9-6-10-20-11-16)12-17(23)13-28(24,25)14-22(2)18(26)15-7-4-3-5-8-15/h3-11H,12-14H2,1-2H3.
What are the key properties of N-[3-[[benzenecarbonothioyl(methyl)amino]methylsulfonyl]-2-oxopropyl]-N-methylpyridine-3-carbothioamide?
N-[3-[[benzenecarbonothioyl(methyl)amino]methylsulfonyl]-2-oxopropyl]-N-methylpyridine-3-carbothioamide has a molecular weight of 435.60 g/mol, XLogP of 1.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[benzenecarbonothioyl(methyl)amino]methylsulfonyl]-2-oxopropyl]-N-methylpyridine-3-carbothioamide is sourced from PubChem (CID 158743307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).