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

C11H13Cl3N2S — CID 6602910

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
SMILESCl.Clc1ccc(CSC2=NCCCN2)cc1Cl
InChIInChI=1S/C11H12Cl2N2S.ClH/c12-9-3-2-8(6-10(9)13)7-16-11-14-4-1-5-15-11;/h2-3,6H,1,4-5,7H2,(H,14,15);1H
InChIKeyHQOHIXXMZYVVGB-UHFFFAOYSA-N
MW311.67 g/mol
LogP4.00
Rot. Bonds2

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

2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride (PubChem CID 6602910) has the molecular formula C11H13Cl3N2S and a molecular weight of 311.67 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
PubChem CID6602910
Molecular FormulaC11H13Cl3N2S
Molecular Weight311.67 g/mol
Exact Mass309.99
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
SMILESCl.Clc1ccc(CSC2=NCCCN2)cc1Cl
InChIInChI=1S/C11H12Cl2N2S.ClH/c12-9-3-2-8(6-10(9)13)7-16-11-14-4-1-5-15-11;/h2-3,6H,1,4-5,7H2,(H,14,15);1H
InChIKeyHQOHIXXMZYVVGB-UHFFFAOYSA-N
XLogP4.00
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.67
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-{[(3,4-dichlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 409779
3-Chlorobenzyl 1,4,5,6-tetrahydro-2-pyrimidinyl sulfide
CID 9549733
2-{[(3-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 23685
N-[(3,4-dichlorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 12623046
2-Imidazoline, 2-((m-chlorobenzyl)thio)-, monohydrobromide
CID 23684
2-[(3,4-Dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
CID 2383454
2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride
CID 5351706
(3,4-dichlorophenyl)methyl N,N'-dimethylcarbamimidothioate
CID 8866483
2-{[(4-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 413475
2-[(4-Chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride
CID 2806597

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride (CID 6602910) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride is Cl.Clc1ccc(CSC2=NCCCN2)cc1Cl.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride?
The InChIKey is HQOHIXXMZYVVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2S.ClH/c12-9-3-2-8(6-10(9)13)7-16-11-14-4-1-5-15-11;/h2-3,6H,1,4-5,7H2,(H,14,15);1H.
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride?
2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride has a molecular weight of 311.67 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride is sourced from PubChem (CID 6602910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).