2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine

C15H14Cl2N2S2 — CID 2806083

IUPAC2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESClc1cc(CSc2ccccc2C2=NCCCN2)c(Cl)s1
InChIInChI=1S/C15H14Cl2N2S2/c16-13-8-10(14(17)21-13)9-20-12-5-2-1-4-11(12)15-18-6-3-7-19-15/h1-2,4-5,8H,3,6-7,9H2,(H,18,19)
InChIKeyLTWCBBRXEBVHTH-UHFFFAOYSA-N
MW357.33 g/mol
LogP5.09
Rot. Bonds4

About 2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine

2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 2806083) has the molecular formula C15H14Cl2N2S2 and a molecular weight of 357.33 g/mol. Its IUPAC name is 2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID2806083
Molecular FormulaC15H14Cl2N2S2
Molecular Weight357.33 g/mol
Exact Mass356.00
IUPAC Name2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESClc1cc(CSc2ccccc2C2=NCCCN2)c(Cl)s1
InChIInChI=1S/C15H14Cl2N2S2/c16-13-8-10(14(17)21-13)9-20-12-5-2-1-4-11(12)15-18-6-3-7-19-15/h1-2,4-5,8H,3,6-7,9H2,(H,18,19)
InChIKeyLTWCBBRXEBVHTH-UHFFFAOYSA-N
XLogP5.09
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.33
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-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
4-(2-Chloro-4-fluorophenyl)-6-methyl-2-thiophen-2-yl-1,4-dihydropyrimidine
CID 141162077
2-[2-[(2,5-Dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
CID 2806082
2-[2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium
CID 6929114
2-[2-[(3-Chlorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 9797008
2-(3,4-dichloro-1-benzothiophen-2-yl)-4,5-dihydro-1H-imidazole;hydroiodide
CID 17780385
2-(3,4-dichloro-1-benzothiophen-2-yl)-4,5-dihydro-1H-imidazole
CID 17780386
2-(3-chlorobenzo[b]thiophen-2-yl)-4,5-dihydro-1H-imidazole
CID 18476251
2-[2-[(2,6-Dichlorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 20628364

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (CID 2806083) is 2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is Clc1cc(CSc2ccccc2C2=NCCCN2)c(Cl)s1.
What is the InChIKey of 2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is LTWCBBRXEBVHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2S2/c16-13-8-10(14(17)21-13)9-20-12-5-2-1-4-11(12)15-18-6-3-7-19-15/h1-2,4-5,8H,3,6-7,9H2,(H,18,19).
What are the key properties of 2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[2-[(2,5-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 357.33 g/mol, XLogP of 5.09, 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-dichlorothiophen-3-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 2806083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).