2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride

C11H14Cl2N2S — CID 2806599

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride
SMILESClc1ccccc1CSC1=[NH+]CCCN1.[Cl-]
InChIInChI=1S/C11H13ClN2S.ClH/c12-10-5-2-1-4-9(10)8-15-11-13-6-3-7-14-11;/h1-2,4-5H,3,6-8H2,(H,13,14);1H
InChIKeyIGBYVLPLKYJBGQ-UHFFFAOYSA-N
MW277.22 g/mol
LogP-1.99
Rot. Bonds2

About 2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride

2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride (PubChem CID 2806599) has the molecular formula C11H14Cl2N2S and a molecular weight of 277.22 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride
PubChem CID2806599
Molecular FormulaC11H14Cl2N2S
Molecular Weight277.22 g/mol
Exact Mass276.03
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride
SMILESClc1ccccc1CSC1=[NH+]CCCN1.[Cl-]
InChIInChI=1S/C11H13ClN2S.ClH/c12-10-5-2-1-4-9(10)8-15-11-13-6-3-7-14-11;/h1-2,4-5H,3,6-8H2,(H,13,14);1H
InChIKeyIGBYVLPLKYJBGQ-UHFFFAOYSA-N
XLogP-1.99
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 5-1.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride (CID 2806599) is 2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride is Clc1ccccc1CSC1=[NH+]CCCN1.[Cl-].
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride?
The InChIKey is IGBYVLPLKYJBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2S.ClH/c12-10-5-2-1-4-9(10)8-15-11-13-6-3-7-14-11;/h1-2,4-5H,3,6-8H2,(H,13,14);1H.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride?
2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride has a molecular weight of 277.22 g/mol, XLogP of -1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride is sourced from PubChem (CID 2806599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).