4-(2,5-dichlorothiophen-3-yl)-2-[(4-methylphenyl)methylsulfanyl]pyrimidine

C16H12Cl2N2S2 — CID 3717250

IUPAC4-(2,5-dichlorothiophen-3-yl)-2-[(4-methylphenyl)methylsulfanyl]pyrimidine
SMILESCc1ccc(CSc2nccc(-c3cc(Cl)sc3Cl)n2)cc1
InChIInChI=1S/C16H12Cl2N2S2/c1-10-2-4-11(5-3-10)9-21-16-19-7-6-13(20-16)12-8-14(17)22-15(12)18/h2-8H,9H2,1H3
InChIKeyHIEKKNFVUCTGQU-UHFFFAOYSA-N
MW367.33 g/mol
LogP6.11
Rot. Bonds4

About 4-(2,5-dichlorothiophen-3-yl)-2-[(4-methylphenyl)methylsulfanyl]pyrimidine

4-(2,5-dichlorothiophen-3-yl)-2-[(4-methylphenyl)methylsulfanyl]pyrimidine (PubChem CID 3717250) has the molecular formula C16H12Cl2N2S2 and a molecular weight of 367.33 g/mol. Its IUPAC name is 4-(2,5-dichlorothiophen-3-yl)-2-[(4-methylphenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-(2,5-dichlorothiophen-3-yl)-2-[(4-methylphenyl)methylsulfanyl]pyrimidine
PubChem CID3717250
Molecular FormulaC16H12Cl2N2S2
Molecular Weight367.33 g/mol
Exact Mass365.98
IUPAC Name4-(2,5-dichlorothiophen-3-yl)-2-[(4-methylphenyl)methylsulfanyl]pyrimidine
SMILESCc1ccc(CSc2nccc(-c3cc(Cl)sc3Cl)n2)cc1
InChIInChI=1S/C16H12Cl2N2S2/c1-10-2-4-11(5-3-10)9-21-16-19-7-6-13(20-16)12-8-14(17)22-15(12)18/h2-8H,9H2,1H3
InChIKeyHIEKKNFVUCTGQU-UHFFFAOYSA-N
XLogP6.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.33
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorothiophen-3-yl)-2-[(4-methylphenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 4-(2,5-dichlorothiophen-3-yl)-2-[(4-methylphenyl)methylsulfanyl]pyrimidine (CID 3717250) is 4-(2,5-dichlorothiophen-3-yl)-2-[(4-methylphenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-(2,5-dichlorothiophen-3-yl)-2-[(4-methylphenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 4-(2,5-dichlorothiophen-3-yl)-2-[(4-methylphenyl)methylsulfanyl]pyrimidine is Cc1ccc(CSc2nccc(-c3cc(Cl)sc3Cl)n2)cc1.
What is the InChIKey of 4-(2,5-dichlorothiophen-3-yl)-2-[(4-methylphenyl)methylsulfanyl]pyrimidine?
The InChIKey is HIEKKNFVUCTGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2S2/c1-10-2-4-11(5-3-10)9-21-16-19-7-6-13(20-16)12-8-14(17)22-15(12)18/h2-8H,9H2,1H3.
What are the key properties of 4-(2,5-dichlorothiophen-3-yl)-2-[(4-methylphenyl)methylsulfanyl]pyrimidine?
4-(2,5-dichlorothiophen-3-yl)-2-[(4-methylphenyl)methylsulfanyl]pyrimidine has a molecular weight of 367.33 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorothiophen-3-yl)-2-[(4-methylphenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 3717250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).