5-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione

C17H20N5S2+ — CID 5200031

IUPAC5-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
SMILESCc1nc(N2CC[NH+](C)CC2)c2sc(=S)n(-c3ccccc3)c2n1
InChIInChI=1S/C17H19N5S2/c1-12-18-15(21-10-8-20(2)9-11-21)14-16(19-12)22(17(23)24-14)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3/p+1
InChIKeyODLZWSSKUKNIMI-UHFFFAOYSA-O
MW358.52 g/mol
LogP1.85
Rot. Bonds2

About 5-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione

5-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione (PubChem CID 5200031) has the molecular formula C17H20N5S2+ and a molecular weight of 358.52 g/mol. Its IUPAC name is 5-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione.

Molecular Properties

Compound Name5-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
PubChem CID5200031
Molecular FormulaC17H20N5S2+
Molecular Weight358.52 g/mol
Exact Mass358.12
IUPAC Name5-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
SMILESCc1nc(N2CC[NH+](C)CC2)c2sc(=S)n(-c3ccccc3)c2n1
InChIInChI=1S/C17H19N5S2/c1-12-18-15(21-10-8-20(2)9-11-21)14-16(19-12)22(17(23)24-14)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3/p+1
InChIKeyODLZWSSKUKNIMI-UHFFFAOYSA-O
XLogP1.85
TPSA38.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-7-(3-phenylpyrrolidin-1-yl)-5-propyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
CID 3320394
3,5-dimethyl-7-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
CID 718473
3-methyl-7-(4-methylpiperazin-4-ium-1-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
CID 6919582
2,6-dimethyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 4060720
4-chloro-2,5-dimethyl-6-(4-phenylpiperazin-1-yl)pyrimidine
CID 63735915
7-amino-5-(4-chlorophenyl)-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
CID 155810499
4-(4-ethylpiperazin-4-ium-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidine
CID 4161037
2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4615150
2-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile
CID 10068668
4-amino-5-(3-methylimidazo[4,5-b]pyridin-2-yl)-3-phenyl-1,3-thiazole-2-thione
CID 10712138
5-(2-chlorophenyl)-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135439745
N,N-diethyl-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 135468402

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The IUPAC name of 5-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione (CID 5200031) is 5-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione.
What is the SMILES notation for 5-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The canonical SMILES for 5-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione is Cc1nc(N2CC[NH+](C)CC2)c2sc(=S)n(-c3ccccc3)c2n1.
What is the InChIKey of 5-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The InChIKey is ODLZWSSKUKNIMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N5S2/c1-12-18-15(21-10-8-20(2)9-11-21)14-16(19-12)22(17(23)24-14)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3/p+1.
What are the key properties of 5-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
5-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione has a molecular weight of 358.52 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione is sourced from PubChem (CID 5200031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).