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

C12H14Cl2N2S2 — CID 8875396

IUPAC2-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1,4,5,6-tetrahydropyrimidine
SMILESClc1ccc(Cl)c(SCCSC2=NCCCN2)c1
InChIInChI=1S/C12H14Cl2N2S2/c13-9-2-3-10(14)11(8-9)17-6-7-18-12-15-4-1-5-16-12/h2-3,8H,1,4-7H2,(H,15,16)
InChIKeyFVWQQHJBRQVBRJ-UHFFFAOYSA-N
MW321.30 g/mol
LogP4.17
Rot. Bonds4

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

2-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 8875396) has the molecular formula C12H14Cl2N2S2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 2-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID8875396
Molecular FormulaC12H14Cl2N2S2
Molecular Weight321.30 g/mol
Exact Mass320.00
IUPAC Name2-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1,4,5,6-tetrahydropyrimidine
SMILESClc1ccc(Cl)c(SCCSC2=NCCCN2)c1
InChIInChI=1S/C12H14Cl2N2S2/c13-9-2-3-10(14)11(8-9)17-6-7-18-12-15-4-1-5-16-12/h2-3,8H,1,4-7H2,(H,15,16)
InChIKeyFVWQQHJBRQVBRJ-UHFFFAOYSA-N
XLogP4.17
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylsulfanylethylsulfanyl)-1,4,5,6-tetrahydropyrimidine
CID 131223239
7-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride
CID 135891125
1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazin-1-ium chloride
CID 5351639
3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 4854445
2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
CID 75358330
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-N-methylpyrrolidin-3-amine
CID 63301823
1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine;dihydrochloride
CID 131880724
2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
CID 8875408
1-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]propan-2-amine
CID 66218948
N'-[2-(2,5-dichlorophenyl)sulfanylethyl]-N'-methylethane-1,2-diamine
CID 62685895
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-N-methyl-2-piperazin-1-ylethanamine
CID 63266412
5-(2,5-dichlorophenyl)sulfanyl-N-methylpentan-2-amine
CID 64620648

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1,4,5,6-tetrahydropyrimidine (CID 8875396) is 2-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1,4,5,6-tetrahydropyrimidine is Clc1ccc(Cl)c(SCCSC2=NCCCN2)c1.
What is the InChIKey of 2-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is FVWQQHJBRQVBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2S2/c13-9-2-3-10(14)11(8-9)17-6-7-18-12-15-4-1-5-16-12/h2-3,8H,1,4-7H2,(H,15,16).
What are the key properties of 2-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
2-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 321.30 g/mol, XLogP of 4.17, 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-dichlorophenyl)sulfanylethylsulfanyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 8875396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).