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

C16H15ClN2OS — CID 106521975

IUPAC6-(7-chloro-1-benzofuran-2-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
SMILESCCCc1nc(=S)c(C)c(-c2cc3cccc(Cl)c3o2)[nH]1
InChIInChI=1S/C16H15ClN2OS/c1-3-5-13-18-14(9(2)16(21)19-13)12-8-10-6-4-7-11(17)15(10)20-12/h4,6-8H,3,5H2,1-2H3,(H,18,19,21)
InChIKeyNDDZXXOWRWZZPQ-UHFFFAOYSA-N
MW318.83 g/mol
LogP5.47
Rot. Bonds3

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

6-(7-chloro-1-benzofuran-2-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione (PubChem CID 106521975) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 6-(7-chloro-1-benzofuran-2-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(7-chloro-1-benzofuran-2-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
PubChem CID106521975
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name6-(7-chloro-1-benzofuran-2-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
SMILESCCCc1nc(=S)c(C)c(-c2cc3cccc(Cl)c3o2)[nH]1
InChIInChI=1S/C16H15ClN2OS/c1-3-5-13-18-14(9(2)16(21)19-13)12-8-10-6-4-7-11(17)15(10)20-12/h4,6-8H,3,5H2,1-2H3,(H,18,19,21)
InChIKeyNDDZXXOWRWZZPQ-UHFFFAOYSA-N
XLogP5.47
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.83
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-5-methyl-1H-pyrimidine-4-thione
CID 106521963
6-(2,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106514926
5-methyl-6-(3-methylphenyl)-2-propyl-1H-pyrimidine-4-thione
CID 106515365
6-(3,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106522685
6-(1-benzothiophen-7-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106519841
6-(3-chloro-5-fluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106521142
6-(2,3-difluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106518243
5-methyl-2-propyl-6-quinolin-7-yl-1H-pyrimidine-4-thione
CID 106519775
6-(5-chloro-2-methoxyphenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106514760
6-(2-fluoro-3-methoxyphenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106520553
N-[[3-(7-chloro-1-benzofuran-2-yl)furan-2-yl]methyl]ethanamine
CID 106888210
4-(7-chloro-1-benzofuran-2-yl)-5-methyl-1H-pyrimidin-6-one
CID 136770216

Frequently Asked Questions

What is the IUPAC name of 6-(7-chloro-1-benzofuran-2-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(7-chloro-1-benzofuran-2-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione (CID 106521975) is 6-(7-chloro-1-benzofuran-2-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(7-chloro-1-benzofuran-2-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(7-chloro-1-benzofuran-2-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione is CCCc1nc(=S)c(C)c(-c2cc3cccc(Cl)c3o2)[nH]1.
What is the InChIKey of 6-(7-chloro-1-benzofuran-2-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione?
The InChIKey is NDDZXXOWRWZZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-3-5-13-18-14(9(2)16(21)19-13)12-8-10-6-4-7-11(17)15(10)20-12/h4,6-8H,3,5H2,1-2H3,(H,18,19,21).
What are the key properties of 6-(7-chloro-1-benzofuran-2-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione?
6-(7-chloro-1-benzofuran-2-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione has a molecular weight of 318.83 g/mol, XLogP of 5.47, 3 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)-5-methyl-2-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106521975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).