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'}

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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).