6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione

C20H22N4S2 — CID 45483832

IUPAC6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione
SMILESCc1sc2c(c1-c1ccccc1)CN(CCCn1cncc1C)C(=S)N2
InChIInChI=1S/C20H22N4S2/c1-14-11-21-13-24(14)10-6-9-23-12-17-18(16-7-4-3-5-8-16)15(2)26-19(17)22-20(23)25/h3-5,7-8,11,13H,6,9-10,12H2,1-2H3,(H,22,25)
InChIKeyNAZRETGWZNRGHW-UHFFFAOYSA-N
MW382.56 g/mol
LogP4.83
Rot. Bonds5

About 6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione

6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione (PubChem CID 45483832) has the molecular formula C20H22N4S2 and a molecular weight of 382.56 g/mol. Its IUPAC name is 6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione
PubChem CID45483832
Molecular FormulaC20H22N4S2
Molecular Weight382.56 g/mol
Exact Mass382.13
IUPAC Name6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione
SMILESCc1sc2c(c1-c1ccccc1)CN(CCCn1cncc1C)C(=S)N2
InChIInChI=1S/C20H22N4S2/c1-14-11-21-13-24(14)10-6-9-23-12-17-18(16-7-4-3-5-8-16)15(2)26-19(17)22-20(23)25/h3-5,7-8,11,13H,6,9-10,12H2,1-2H3,(H,22,25)
InChIKeyNAZRETGWZNRGHW-UHFFFAOYSA-N
XLogP4.83
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.56
LogP ≤ 54.83
H-Bond Donors ≤ 51
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 6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione?
The IUPAC name of 6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione (CID 45483832) is 6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione is Cc1sc2c(c1-c1ccccc1)CN(CCCn1cncc1C)C(=S)N2.
What is the InChIKey of 6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione?
The InChIKey is NAZRETGWZNRGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4S2/c1-14-11-21-13-24(14)10-6-9-23-12-17-18(16-7-4-3-5-8-16)15(2)26-19(17)22-20(23)25/h3-5,7-8,11,13H,6,9-10,12H2,1-2H3,(H,22,25).
What are the key properties of 6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione?
6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione has a molecular weight of 382.56 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 45483832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).