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

C12H10ClN3S2 — CID 507174

IUPAC4-chloro-2-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESCCCSc1nc(Cl)c(C#N)c(-c2cccs2)n1
InChIInChI=1S/C12H10ClN3S2/c1-2-5-18-12-15-10(9-4-3-6-17-9)8(7-14)11(13)16-12/h3-4,6H,2,5H2,1H3
InChIKeyZHFMKUAUODJJRC-UHFFFAOYSA-N
MW295.82 g/mol
LogP4.23
Rot. Bonds4

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

4-chloro-2-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile (PubChem CID 507174) has the molecular formula C12H10ClN3S2 and a molecular weight of 295.82 g/mol. Its IUPAC name is 4-chloro-2-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile
PubChem CID507174
Molecular FormulaC12H10ClN3S2
Molecular Weight295.82 g/mol
Exact Mass295.00
IUPAC Name4-chloro-2-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESCCCSc1nc(Cl)c(C#N)c(-c2cccs2)n1
InChIInChI=1S/C12H10ClN3S2/c1-2-5-18-12-15-10(9-4-3-6-17-9)8(7-14)11(13)16-12/h3-4,6H,2,5H2,1H3
InChIKeyZHFMKUAUODJJRC-UHFFFAOYSA-N
XLogP4.23
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.82
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-2-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile (CID 507174) is 4-chloro-2-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-2-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile is CCCSc1nc(Cl)c(C#N)c(-c2cccs2)n1.
What is the InChIKey of 4-chloro-2-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The InChIKey is ZHFMKUAUODJJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3S2/c1-2-5-18-12-15-10(9-4-3-6-17-9)8(7-14)11(13)16-12/h3-4,6H,2,5H2,1H3.
What are the key properties of 4-chloro-2-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
4-chloro-2-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile has a molecular weight of 295.82 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 507174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).