2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride

C15H15Cl3N2S2 — CID 2806082

IUPAC2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
SMILESCl.Clc1cc(CSc2ccccc2C2=NCCCN2)c(Cl)s1
InChIInChI=1S/C15H14Cl2N2S2.ClH/c16-13-8-10(14(17)21-13)9-20-12-5-2-1-4-11(12)15-18-6-3-7-19-15;/h1-2,4-5,8H,3,6-7,9H2,(H,18,19);1H
InChIKeyJETYJSFBJQIRSV-UHFFFAOYSA-N
MW393.79 g/mol
LogP5.51
Rot. Bonds4

About 2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride

2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride (PubChem CID 2806082) has the molecular formula C15H15Cl3N2S2 and a molecular weight of 393.79 g/mol. Its IUPAC name is 2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride.

Molecular Properties

Compound Name2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
PubChem CID2806082
Molecular FormulaC15H15Cl3N2S2
Molecular Weight393.79 g/mol
Exact Mass391.97
IUPAC Name2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
SMILESCl.Clc1cc(CSc2ccccc2C2=NCCCN2)c(Cl)s1
InChIInChI=1S/C15H14Cl2N2S2.ClH/c16-13-8-10(14(17)21-13)9-20-12-5-2-1-4-11(12)15-18-6-3-7-19-15;/h1-2,4-5,8H,3,6-7,9H2,(H,18,19);1H
InChIKeyJETYJSFBJQIRSV-UHFFFAOYSA-N
XLogP5.51
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.79
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride?
The IUPAC name of 2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride (CID 2806082) is 2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride.
What is the SMILES notation for 2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride?
The canonical SMILES for 2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride is Cl.Clc1cc(CSc2ccccc2C2=NCCCN2)c(Cl)s1.
What is the InChIKey of 2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride?
The InChIKey is JETYJSFBJQIRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2S2.ClH/c16-13-8-10(14(17)21-13)9-20-12-5-2-1-4-11(12)15-18-6-3-7-19-15;/h1-2,4-5,8H,3,6-7,9H2,(H,18,19);1H.
What are the key properties of 2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride?
2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride has a molecular weight of 393.79 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride is sourced from PubChem (CID 2806082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).