5,6-dimethyl-3-propyl-2-sulfanylidene-1H-pyrrolo[3,2-d]pyrimidin-4-one

C11H15N3OS — CID 50928583

IUPAC5,6-dimethyl-3-propyl-2-sulfanylidene-1H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCCn1c(=S)[nH]c2cc(C)n(C)c2c1=O
InChIInChI=1S/C11H15N3OS/c1-4-5-14-10(15)9-8(12-11(14)16)6-7(2)13(9)3/h6H,4-5H2,1-3H3,(H,12,16)
InChIKeyYBMVHNKWLPKTOU-UHFFFAOYSA-N
MW237.33 g/mol
LogP2.12
Rot. Bonds2

About 5,6-dimethyl-3-propyl-2-sulfanylidene-1H-pyrrolo[3,2-d]pyrimidin-4-one

5,6-dimethyl-3-propyl-2-sulfanylidene-1H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 50928583) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is 5,6-dimethyl-3-propyl-2-sulfanylidene-1H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-propyl-2-sulfanylidene-1H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID50928583
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name5,6-dimethyl-3-propyl-2-sulfanylidene-1H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCCn1c(=S)[nH]c2cc(C)n(C)c2c1=O
InChIInChI=1S/C11H15N3OS/c1-4-5-14-10(15)9-8(12-11(14)16)6-7(2)13(9)3/h6H,4-5H2,1-3H3,(H,12,16)
InChIKeyYBMVHNKWLPKTOU-UHFFFAOYSA-N
XLogP2.12
TPSA42.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1H-Pyrrolo(3,2-d)pyrimidine-2,4(3H,5H)-dione, 1,3-dimethyl-
CID 206249
1,3-Dipropyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 10376784
1H-Pyrrolo(3,2-d)pyrimidine-2,4(3H,5H)-dione, 1,3,5-trimethyl-
CID 3043224
6-(2-methyl-5-oxo-1H-pyrazol-3-yl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 56951623
6-[(E)-2-(6-amino-2-pyridinyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
CID 71563173
3-Propyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 10241692
5-Methyl-1,3-dipropyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 10264078
2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-iodophenyl)acetamide
CID 57395139
2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-fluorophenyl)acetamide
CID 57396906
2-{5,6-Dimethyl-2,4-dioxo-3-phenyl-1H,2H,3H,4H,5H-pyrrolo[3,2-D]pyrimidin-1-YL}-N-(2-fluorophenyl)acetamide
CID 91917002
1H-Pyrrolo(2,3-d)pyrimidine-2,4(3H,5H)-dione, 3-butyl-
CID 3043223
1H-Pyrrolo(3,2-d)pyrimidine-2,4(3H,5H)-dione, 3-butyl-1-methyl-
CID 3043225

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-propyl-2-sulfanylidene-1H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-propyl-2-sulfanylidene-1H-pyrrolo[3,2-d]pyrimidin-4-one (CID 50928583) is 5,6-dimethyl-3-propyl-2-sulfanylidene-1H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-propyl-2-sulfanylidene-1H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-propyl-2-sulfanylidene-1H-pyrrolo[3,2-d]pyrimidin-4-one is CCCn1c(=S)[nH]c2cc(C)n(C)c2c1=O.
What is the InChIKey of 5,6-dimethyl-3-propyl-2-sulfanylidene-1H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is YBMVHNKWLPKTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-4-5-14-10(15)9-8(12-11(14)16)6-7(2)13(9)3/h6H,4-5H2,1-3H3,(H,12,16).
What are the key properties of 5,6-dimethyl-3-propyl-2-sulfanylidene-1H-pyrrolo[3,2-d]pyrimidin-4-one?
5,6-dimethyl-3-propyl-2-sulfanylidene-1H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 237.33 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-propyl-2-sulfanylidene-1H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 50928583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).