benzyl-methyl-[3-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)propyl]azanium

C18H21N4OS+ — CID 4128084

IUPACbenzyl-methyl-[3-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)propyl]azanium
SMILESC[NH+](CCCn1c(=S)[nH]c2ncccc2c1=O)Cc1ccccc1
InChIInChI=1S/C18H20N4OS/c1-21(13-14-7-3-2-4-8-14)11-6-12-22-17(23)15-9-5-10-19-16(15)20-18(22)24/h2-5,7-10H,6,11-13H2,1H3,(H,19,20,24)/p+1
InChIKeyLPKPRUUZRSXKER-UHFFFAOYSA-O
MW341.46 g/mol
LogP1.56
Rot. Bonds6

About benzyl-methyl-[3-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)propyl]azanium

benzyl-methyl-[3-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)propyl]azanium (PubChem CID 4128084) has the molecular formula C18H21N4OS+ and a molecular weight of 341.46 g/mol. Its IUPAC name is benzyl-methyl-[3-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)propyl]azanium.

Molecular Properties

Compound Namebenzyl-methyl-[3-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)propyl]azanium
PubChem CID4128084
Molecular FormulaC18H21N4OS+
Molecular Weight341.46 g/mol
Exact Mass341.14
IUPAC Namebenzyl-methyl-[3-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)propyl]azanium
SMILESC[NH+](CCCn1c(=S)[nH]c2ncccc2c1=O)Cc1ccccc1
InChIInChI=1S/C18H20N4OS/c1-21(13-14-7-3-2-4-8-14)11-6-12-22-17(23)15-9-5-10-19-16(15)20-18(22)24/h2-5,7-10H,6,11-13H2,1H3,(H,19,20,24)/p+1
InChIKeyLPKPRUUZRSXKER-UHFFFAOYSA-O
XLogP1.56
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl-methyl-[3-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)propyl]azanium 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-[3-[benzyl(methyl)amino]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 3245707
dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium
CID 2470673
4-[2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]benzenesulfonamide
CID 3354136
3-[2-(2-methylpiperidin-1-ium-1-yl)ethyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 4128079
benzyl-methyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium
CID 4661460
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
diethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium
CID 2405299
9H-pyrido[2,3-b]indole;2H-triazole
CID 67361735
5-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide
CID 4159852
N-benzyl-N-methyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3459692
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
CID 17469037
3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 20879786

Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-[3-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)propyl]azanium?
The IUPAC name of benzyl-methyl-[3-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)propyl]azanium (CID 4128084) is benzyl-methyl-[3-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)propyl]azanium.
What is the SMILES notation for benzyl-methyl-[3-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)propyl]azanium?
The canonical SMILES for benzyl-methyl-[3-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)propyl]azanium is C[NH+](CCCn1c(=S)[nH]c2ncccc2c1=O)Cc1ccccc1.
What is the InChIKey of benzyl-methyl-[3-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)propyl]azanium?
The InChIKey is LPKPRUUZRSXKER-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N4OS/c1-21(13-14-7-3-2-4-8-14)11-6-12-22-17(23)15-9-5-10-19-16(15)20-18(22)24/h2-5,7-10H,6,11-13H2,1H3,(H,19,20,24)/p+1.
What are the key properties of benzyl-methyl-[3-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)propyl]azanium?
benzyl-methyl-[3-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)propyl]azanium has a molecular weight of 341.46 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-[3-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)propyl]azanium is sourced from PubChem (CID 4128084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).