3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

C13H14N4OS2 — CID 25100519

IUPAC3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1cn(CCCn2c(=S)[nH]c3ccsc3c2=O)cn1
InChIInChI=1S/C13H14N4OS2/c1-9-7-16(8-14-9)4-2-5-17-12(18)11-10(3-6-20-11)15-13(17)19/h3,6-8H,2,4-5H2,1H3,(H,15,19)
InChIKeyLZOLEZYSUGFKLF-UHFFFAOYSA-N
MW306.42 g/mol
LogP2.72
Rot. Bonds4

About 3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 25100519) has the molecular formula C13H14N4OS2 and a molecular weight of 306.42 g/mol. Its IUPAC name is 3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID25100519
Molecular FormulaC13H14N4OS2
Molecular Weight306.42 g/mol
Exact Mass306.06
IUPAC Name3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1cn(CCCn2c(=S)[nH]c3ccsc3c2=O)cn1
InChIInChI=1S/C13H14N4OS2/c1-9-7-16(8-14-9)4-2-5-17-12(18)11-10(3-6-20-11)15-13(17)19/h3,6-8H,2,4-5H2,1H3,(H,15,19)
InChIKeyLZOLEZYSUGFKLF-UHFFFAOYSA-N
XLogP2.72
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 52.72
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

N-[2-(1H-imidazol-4-yl)ethyl]thiophene-2-carboxamide
CID 6457652
3-Ethyl-2-(pyridin-3-ylamino)thieno[3,2-d]pyrimidin-4-one
CID 118724085
3-(acetylamino)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide
CID 56742919
3-[2-(1-Ethylimidazol-2-yl)sulfanylethyl]thieno[3,2-d]pyrimidin-4-one
CID 71995666
3-[2-(2-Propylimidazol-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-one
CID 75433230
3-[2-(2-Propan-2-ylimidazol-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-one
CID 84599541
[3-[[methyl(propan-2-yl)amino]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-thiophen-2-ylmethanone
CID 97384409
N,N-dimethyl-7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
CID 97468752
1-[8-methyl-3-[[methyl(propan-2-yl)amino]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-2-ylethanone
CID 118743050
N-[2-(1-Cyclobutyl-5-methyl-1H-imidazol-2-YL)ethyl]thiophene-2-carboxamide
CID 124078521
2-methyl-N-(thiophen-2-ylmethyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 1172199
N-(2-(imidazo[1,2-a]pyridin-2-yl)ethyl)thiophene-2-carboxamide
CID 7150725

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 25100519) is 3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is Cc1cn(CCCn2c(=S)[nH]c3ccsc3c2=O)cn1.
What is the InChIKey of 3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is LZOLEZYSUGFKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS2/c1-9-7-16(8-14-9)4-2-5-17-12(18)11-10(3-6-20-11)15-13(17)19/h3,6-8H,2,4-5H2,1H3,(H,15,19).
What are the key properties of 3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 306.42 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 25100519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).