4-(cyclopropylamino)-2-methylpyrimidine-5-carbothialdehyde

C9H11N3S — CID 86589545

IUPAC4-(cyclopropylamino)-2-methylpyrimidine-5-carbothialdehyde
SMILESCc1ncc(C=S)c(NC2CC2)n1
InChIInChI=1S/C9H11N3S/c1-6-10-4-7(5-13)9(11-6)12-8-2-3-8/h4-5,8H,2-3H2,1H3,(H,10,11,12)
InChIKeyDXNBKUVBWBZHME-UHFFFAOYSA-N
MW193.28 g/mol
LogP1.71
Rot. Bonds3

About 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothialdehyde

4-(cyclopropylamino)-2-methylpyrimidine-5-carbothialdehyde (PubChem CID 86589545) has the molecular formula C9H11N3S and a molecular weight of 193.28 g/mol. Its IUPAC name is 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothialdehyde.

Molecular Properties

Compound Name4-(cyclopropylamino)-2-methylpyrimidine-5-carbothialdehyde
PubChem CID86589545
Molecular FormulaC9H11N3S
Molecular Weight193.28 g/mol
Exact Mass193.07
IUPAC Name4-(cyclopropylamino)-2-methylpyrimidine-5-carbothialdehyde
SMILESCc1ncc(C=S)c(NC2CC2)n1
InChIInChI=1S/C9H11N3S/c1-6-10-4-7(5-13)9(11-6)12-8-2-3-8/h4-5,8H,2-3H2,1H3,(H,10,11,12)
InChIKeyDXNBKUVBWBZHME-UHFFFAOYSA-N
XLogP1.71
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothialdehyde?
The IUPAC name of 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothialdehyde (CID 86589545) is 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothialdehyde.
What is the SMILES notation for 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothialdehyde?
The canonical SMILES for 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothialdehyde is Cc1ncc(C=S)c(NC2CC2)n1.
What is the InChIKey of 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothialdehyde?
The InChIKey is DXNBKUVBWBZHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S/c1-6-10-4-7(5-13)9(11-6)12-8-2-3-8/h4-5,8H,2-3H2,1H3,(H,10,11,12).
What are the key properties of 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothialdehyde?
4-(cyclopropylamino)-2-methylpyrimidine-5-carbothialdehyde has a molecular weight of 193.28 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothialdehyde is sourced from PubChem (CID 86589545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).