6-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-5-methyl-1H-pyrimidine-4-thione

C16H13ClN2OS — CID 106521963

IUPAC6-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-5-methyl-1H-pyrimidine-4-thione
SMILESCc1c(-c2cc3cccc(Cl)c3o2)[nH]c(C2CC2)nc1=S
InChIInChI=1S/C16H13ClN2OS/c1-8-13(18-15(9-5-6-9)19-16(8)21)12-7-10-3-2-4-11(17)14(10)20-12/h2-4,7,9H,5-6H2,1H3,(H,18,19,21)
InChIKeyDLBUDLBVWLVXRG-UHFFFAOYSA-N
MW316.81 g/mol
LogP5.39
Rot. Bonds2

About 6-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-5-methyl-1H-pyrimidine-4-thione

6-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-5-methyl-1H-pyrimidine-4-thione (PubChem CID 106521963) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 6-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-5-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-5-methyl-1H-pyrimidine-4-thione
PubChem CID106521963
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name6-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-5-methyl-1H-pyrimidine-4-thione
SMILESCc1c(-c2cc3cccc(Cl)c3o2)[nH]c(C2CC2)nc1=S
InChIInChI=1S/C16H13ClN2OS/c1-8-13(18-15(9-5-6-9)19-16(8)21)12-7-10-3-2-4-11(17)14(10)20-12/h2-4,7,9H,5-6H2,1H3,(H,18,19,21)
InChIKeyDLBUDLBVWLVXRG-UHFFFAOYSA-N
XLogP5.39
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.81
LogP ≤ 55.39
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 6-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-5-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-5-methyl-1H-pyrimidine-4-thione (CID 106521963) is 6-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-5-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-5-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-5-methyl-1H-pyrimidine-4-thione is Cc1c(-c2cc3cccc(Cl)c3o2)[nH]c(C2CC2)nc1=S.
What is the InChIKey of 6-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-5-methyl-1H-pyrimidine-4-thione?
The InChIKey is DLBUDLBVWLVXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c1-8-13(18-15(9-5-6-9)19-16(8)21)12-7-10-3-2-4-11(17)14(10)20-12/h2-4,7,9H,5-6H2,1H3,(H,18,19,21).
What are the key properties of 6-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-5-methyl-1H-pyrimidine-4-thione?
6-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-5-methyl-1H-pyrimidine-4-thione has a molecular weight of 316.81 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-5-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106521963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).