4-(2,6-dichlorophenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione

C12H9Cl2N3S — CID 4602686

IUPAC4-(2,6-dichlorophenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESS=c1nc2c(c(-c3c(Cl)cccc3Cl)[nH]1)CCN2
InChIInChI=1S/C12H9Cl2N3S/c13-7-2-1-3-8(14)9(7)10-6-4-5-15-11(6)17-12(18)16-10/h1-3H,4-5H2,(H2,15,16,17,18)
InChIKeyPZNLODVUNUFBBE-UHFFFAOYSA-N
MW298.20 g/mol
LogP4.08
Rot. Bonds1

About 4-(2,6-dichlorophenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione

4-(2,6-dichlorophenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 4602686) has the molecular formula C12H9Cl2N3S and a molecular weight of 298.20 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(2,6-dichlorophenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID4602686
Molecular FormulaC12H9Cl2N3S
Molecular Weight298.20 g/mol
Exact Mass296.99
IUPAC Name4-(2,6-dichlorophenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESS=c1nc2c(c(-c3c(Cl)cccc3Cl)[nH]1)CCN2
InChIInChI=1S/C12H9Cl2N3S/c13-7-2-1-3-8(14)9(7)10-6-4-5-15-11(6)17-12(18)16-10/h1-3H,4-5H2,(H2,15,16,17,18)
InChIKeyPZNLODVUNUFBBE-UHFFFAOYSA-N
XLogP4.08
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(furan-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4694198
4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 5124169
4-(4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3358925
4-pentan-3-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 3297399
4-butyl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4022870
4-(2-bromophenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 4540023
4-[3-(dimethylamino)phenyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 3585379
1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4006662
4-(5-methylthiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 3669164
4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 4263937
4-(2-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 3563795
8-chloro-2-pyrrolidin-3-ylquinazoline
CID 105493795

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-(2,6-dichlorophenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (CID 4602686) is 4-(2,6-dichlorophenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(2,6-dichlorophenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-(2,6-dichlorophenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is S=c1nc2c(c(-c3c(Cl)cccc3Cl)[nH]1)CCN2.
What is the InChIKey of 4-(2,6-dichlorophenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is PZNLODVUNUFBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3S/c13-7-2-1-3-8(14)9(7)10-6-4-5-15-11(6)17-12(18)16-10/h1-3H,4-5H2,(H2,15,16,17,18).
What are the key properties of 4-(2,6-dichlorophenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
4-(2,6-dichlorophenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 298.20 g/mol, XLogP of 4.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorophenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 4602686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).