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

C11H12Cl2N2S — CID 2383454

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
SMILESClc1ccc(CSC2=NCCCN2)cc1Cl
InChIInChI=1S/C11H12Cl2N2S/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)
InChIKeyYEXGPVYRWHMHIG-UHFFFAOYSA-N
MW275.20 g/mol
LogP3.58
Rot. Bonds2

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

2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 2383454) has the molecular formula C11H12Cl2N2S and a molecular weight of 275.20 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID2383454
Molecular FormulaC11H12Cl2N2S
Molecular Weight275.20 g/mol
Exact Mass274.01
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
SMILESClc1ccc(CSC2=NCCCN2)cc1Cl
InChIInChI=1S/C11H12Cl2N2S/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)
InChIKeyYEXGPVYRWHMHIG-UHFFFAOYSA-N
XLogP3.58
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-{[(3,4-dichlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 409779
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
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]-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?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine (CID 2383454) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine is Clc1ccc(CSC2=NCCCN2)cc1Cl.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is YEXGPVYRWHMHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2S/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).
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
2-[(3,4-dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 275.20 g/mol, XLogP of 3.58, 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 is sourced from PubChem (CID 2383454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).