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

C11H14Cl2N2S — CID 2806597

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride
SMILESClc1ccc(CSC2=[NH+]CCCN2)cc1.[Cl-]
InChIInChI=1S/C11H13ClN2S.ClH/c12-10-4-2-9(3-5-10)8-15-11-13-6-1-7-14-11;/h2-5H,1,6-8H2,(H,13,14);1H
InChIKeyBWOWMXRCIDFVJP-UHFFFAOYSA-N
MW277.22 g/mol
LogP-1.99
Rot. Bonds2

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

2-[(4-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride (PubChem CID 2806597) has the molecular formula C11H14Cl2N2S and a molecular weight of 277.22 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride
PubChem CID2806597
Molecular FormulaC11H14Cl2N2S
Molecular Weight277.22 g/mol
Exact Mass276.03
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride
SMILESClc1ccc(CSC2=[NH+]CCCN2)cc1.[Cl-]
InChIInChI=1S/C11H13ClN2S.ClH/c12-10-4-2-9(3-5-10)8-15-11-13-6-1-7-14-11;/h2-5H,1,6-8H2,(H,13,14);1H
InChIKeyBWOWMXRCIDFVJP-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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Related Compounds

2-[(2-chlorobenzyl)thio]-4,5-dihydro-1H-imidazole hydrochloride
CID 2936217
2-[(2-Chlorobenzyl)thio]-1,4,5,6-tetrahydropyrimidine hydrochloride
CID 2936645
2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 724187
2-(Benzylthio)-1,4,5,6-tetrahydropyrimidine hydrochloride
CID 2936783
2-([(3,4-Dichlorophenyl)methyl]sulfanyl)-4,5-dihydro-1H-imidazole
CID 409779
Thiazolamine, 4,5-dihydro-N-((4-chlorophenyl)methyl)-
CID 1214898
3-({[(4-Chlorophenyl)methyl]sulfanyl}methanimidoyl)guanidine
CID 11995628
2-{[(2-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 2806596
2-[(3,4-Dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
CID 6602910
3-Chlorobenzyl 1,4,5,6-tetrahydro-2-pyrimidinyl sulfide
CID 9549733
propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate
CID 10743562
2-{[(3-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 23685

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride (CID 2806597) is 2-[(4-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride is Clc1ccc(CSC2=[NH+]CCCN2)cc1.[Cl-].
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride?
The InChIKey is BWOWMXRCIDFVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2S.ClH/c12-10-4-2-9(3-5-10)8-15-11-13-6-1-7-14-11;/h2-5H,1,6-8H2,(H,13,14);1H.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride?
2-[(4-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-[(4-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride is sourced from PubChem (CID 2806597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).