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

C13H12ClN3S2 — CID 507176

IUPAC2-butylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESCCCCSc1nc(Cl)c(C#N)c(-c2cccs2)n1
InChIInChI=1S/C13H12ClN3S2/c1-2-3-6-19-13-16-11(10-5-4-7-18-10)9(8-15)12(14)17-13/h4-5,7H,2-3,6H2,1H3
InChIKeyVYVIGQQGLQRHSZ-UHFFFAOYSA-N
MW309.85 g/mol
LogP4.62
Rot. Bonds5

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

2-butylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile (PubChem CID 507176) has the molecular formula C13H12ClN3S2 and a molecular weight of 309.85 g/mol. Its IUPAC name is 2-butylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-butylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile
PubChem CID507176
Molecular FormulaC13H12ClN3S2
Molecular Weight309.85 g/mol
Exact Mass309.02
IUPAC Name2-butylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESCCCCSc1nc(Cl)c(C#N)c(-c2cccs2)n1
InChIInChI=1S/C13H12ClN3S2/c1-2-3-6-19-13-16-11(10-5-4-7-18-10)9(8-15)12(14)17-13/h4-5,7H,2-3,6H2,1H3
InChIKeyVYVIGQQGLQRHSZ-UHFFFAOYSA-N
XLogP4.62
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.85
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The IUPAC name of 2-butylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile (CID 507176) is 2-butylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-butylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-butylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile is CCCCSc1nc(Cl)c(C#N)c(-c2cccs2)n1.
What is the InChIKey of 2-butylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The InChIKey is VYVIGQQGLQRHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S2/c1-2-3-6-19-13-16-11(10-5-4-7-18-10)9(8-15)12(14)17-13/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-butylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile?
2-butylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile has a molecular weight of 309.85 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 507176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).