2-cyclopropyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

C9H9N3S — CID 28818768

IUPAC2-cyclopropyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(C2CC2)nc(=S)c1C#N
InChIInChI=1S/C9H9N3S/c1-5-7(4-10)9(13)12-8(11-5)6-2-3-6/h6H,2-3H2,1H3,(H,11,12,13)
InChIKeyTUNFRJXODIDATO-UHFFFAOYSA-N
MW191.26 g/mol
LogP2.20
Rot. Bonds1

About 2-cyclopropyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

2-cyclopropyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 28818768) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 2-cyclopropyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-cyclopropyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID28818768
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name2-cyclopropyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(C2CC2)nc(=S)c1C#N
InChIInChI=1S/C9H9N3S/c1-5-7(4-10)9(13)12-8(11-5)6-2-3-6/h6H,2-3H2,1H3,(H,11,12,13)
InChIKeyTUNFRJXODIDATO-UHFFFAOYSA-N
XLogP2.20
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-cyclopropyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-cyclopropyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 28818768) is 2-cyclopropyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-cyclopropyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-cyclopropyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is Cc1[nH]c(C2CC2)nc(=S)c1C#N.
What is the InChIKey of 2-cyclopropyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is TUNFRJXODIDATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c1-5-7(4-10)9(13)12-8(11-5)6-2-3-6/h6H,2-3H2,1H3,(H,11,12,13).
What are the key properties of 2-cyclopropyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
2-cyclopropyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 191.26 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 28818768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).