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

C17H16Cl2N2S — CID 20628364

IUPAC2-[2-[(2,6-dichlorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESClc1cccc(Cl)c1CSc1ccccc1C1=NCCCN1
InChIInChI=1S/C17H16Cl2N2S/c18-14-6-3-7-15(19)13(14)11-22-16-8-2-1-5-12(16)17-20-9-4-10-21-17/h1-3,5-8H,4,9-11H2,(H,20,21)
InChIKeyRNSKIVSYCISTRM-UHFFFAOYSA-N
MW351.30 g/mol
LogP5.03
Rot. Bonds4

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

2-[2-[(2,6-dichlorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 20628364) has the molecular formula C17H16Cl2N2S and a molecular weight of 351.30 g/mol. Its IUPAC name is 2-[2-[(2,6-dichlorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[2-[(2,6-dichlorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID20628364
Molecular FormulaC17H16Cl2N2S
Molecular Weight351.30 g/mol
Exact Mass350.04
IUPAC Name2-[2-[(2,6-dichlorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESClc1cccc(Cl)c1CSc1ccccc1C1=NCCCN1
InChIInChI=1S/C17H16Cl2N2S/c18-14-6-3-7-15(19)13(14)11-22-16-8-2-1-5-12(16)17-20-9-4-10-21-17/h1-3,5-8H,4,9-11H2,(H,20,21)
InChIKeyRNSKIVSYCISTRM-UHFFFAOYSA-N
XLogP5.03
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.30
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-Chloro-6-fluoro-benzylsulfanyl)-phenyl]-1,4,5,6-tetrahydro-pyrimidine
CID 605683
2-[2-(4-Chloro-phenylsulfanyl)-phenyl]-4,5-dihydro-1H-imidazole
CID 44353736
2-[2-(2,5-Dichloro-thiophen-3-ylmethylsulfanyl)-phenyl]-1,4,5,6-tetrahydro-pyrimidine
CID 2806083
2-[2-(2,6-Difluoro-benzylsulfanyl)-phenyl]-1,4,5,6-tetrahydro-pyrimidine
CID 2804382
2-[2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine bromide
CID 45108811
2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-4,5-dihydro-1H-imidazole
CID 22744773
2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 22744859
2-[2-[(4-Fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744987
2-[2-[(2-Fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744993
2-[2-[[3-(3-Chloro-4-fluorophenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 71100135
2-[2-[(2,5-Dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
CID 2806082
2-[2-[(2,6-Difluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium
CID 6929113

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,6-dichlorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[2-[(2,6-dichlorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (CID 20628364) is 2-[2-[(2,6-dichlorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[2-[(2,6-dichlorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[2-[(2,6-dichlorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is Clc1cccc(Cl)c1CSc1ccccc1C1=NCCCN1.
What is the InChIKey of 2-[2-[(2,6-dichlorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is RNSKIVSYCISTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2S/c18-14-6-3-7-15(19)13(14)11-22-16-8-2-1-5-12(16)17-20-9-4-10-21-17/h1-3,5-8H,4,9-11H2,(H,20,21).
What are the key properties of 2-[2-[(2,6-dichlorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[2-[(2,6-dichlorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 351.30 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,6-dichlorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 20628364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).