2-amino-4-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile

C12H12N4S2 — CID 3785799

IUPAC2-amino-4-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESCCCSc1nc(N)nc(-c2cccs2)c1C#N
InChIInChI=1S/C12H12N4S2/c1-2-5-18-11-8(7-13)10(15-12(14)16-11)9-4-3-6-17-9/h3-4,6H,2,5H2,1H3,(H2,14,15,16)
InChIKeyDHLSLRSJGIFJLJ-UHFFFAOYSA-N
MW276.39 g/mol
LogP3.16
Rot. Bonds4

About 2-amino-4-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile

2-amino-4-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile (PubChem CID 3785799) has the molecular formula C12H12N4S2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 2-amino-4-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile
PubChem CID3785799
Molecular FormulaC12H12N4S2
Molecular Weight276.39 g/mol
Exact Mass276.05
IUPAC Name2-amino-4-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESCCCSc1nc(N)nc(-c2cccs2)c1C#N
InChIInChI=1S/C12H12N4S2/c1-2-5-18-11-8(7-13)10(15-12(14)16-11)9-4-3-6-17-9/h3-4,6H,2,5H2,1H3,(H2,14,15,16)
InChIKeyDHLSLRSJGIFJLJ-UHFFFAOYSA-N
XLogP3.16
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile (CID 3785799) is 2-amino-4-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile is CCCSc1nc(N)nc(-c2cccs2)c1C#N.
What is the InChIKey of 2-amino-4-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The InChIKey is DHLSLRSJGIFJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S2/c1-2-5-18-11-8(7-13)10(15-12(14)16-11)9-4-3-6-17-9/h3-4,6H,2,5H2,1H3,(H2,14,15,16).
What are the key properties of 2-amino-4-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
2-amino-4-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile has a molecular weight of 276.39 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 3785799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).