6-(cyclopropylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde

C8H9N3OS — CID 89229195

IUPAC6-(cyclopropylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(=S)[nH]c1NC1CC1
InChIInChI=1S/C8H9N3OS/c12-4-5-3-9-8(13)11-7(5)10-6-1-2-6/h3-4,6H,1-2H2,(H2,9,10,11,13)
InChIKeyCONWXUFCDMMJND-UHFFFAOYSA-N
MW195.25 g/mol
LogP1.53
Rot. Bonds3

About 6-(cyclopropylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde

6-(cyclopropylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde (PubChem CID 89229195) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is 6-(cyclopropylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name6-(cyclopropylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde
PubChem CID89229195
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Name6-(cyclopropylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(=S)[nH]c1NC1CC1
InChIInChI=1S/C8H9N3OS/c12-4-5-3-9-8(13)11-7(5)10-6-1-2-6/h3-4,6H,1-2H2,(H2,9,10,11,13)
InChIKeyCONWXUFCDMMJND-UHFFFAOYSA-N
XLogP1.53
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde?
The IUPAC name of 6-(cyclopropylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde (CID 89229195) is 6-(cyclopropylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde.
What is the SMILES notation for 6-(cyclopropylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde?
The canonical SMILES for 6-(cyclopropylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde is O=Cc1cnc(=S)[nH]c1NC1CC1.
What is the InChIKey of 6-(cyclopropylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde?
The InChIKey is CONWXUFCDMMJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c12-4-5-3-9-8(13)11-7(5)10-6-1-2-6/h3-4,6H,1-2H2,(H2,9,10,11,13).
What are the key properties of 6-(cyclopropylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde?
6-(cyclopropylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde has a molecular weight of 195.25 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde is sourced from PubChem (CID 89229195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).