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

C15H17N3O3S — CID 3931664

IUPAC4-(3,4,5-trimethoxyphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESCOc1cc(-c2[nH]c(=S)nc3c2CCN3)cc(OC)c1OC
InChIInChI=1S/C15H17N3O3S/c1-19-10-6-8(7-11(20-2)13(10)21-3)12-9-4-5-16-14(9)18-15(22)17-12/h6-7H,4-5H2,1-3H3,(H2,16,17,18,22)
InChIKeyZTNNOUKWHRIUID-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.80
Rot. Bonds4

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

4-(3,4,5-trimethoxyphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 3931664) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 4-(3,4,5-trimethoxyphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(3,4,5-trimethoxyphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID3931664
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name4-(3,4,5-trimethoxyphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESCOc1cc(-c2[nH]c(=S)nc3c2CCN3)cc(OC)c1OC
InChIInChI=1S/C15H17N3O3S/c1-19-10-6-8(7-11(20-2)13(10)21-3)12-9-4-5-16-14(9)18-15(22)17-12/h6-7H,4-5H2,1-3H3,(H2,16,17,18,22)
InChIKeyZTNNOUKWHRIUID-UHFFFAOYSA-N
XLogP2.80
TPSA68.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,5-trimethoxyphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-(3,4,5-trimethoxyphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (CID 3931664) is 4-(3,4,5-trimethoxyphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(3,4,5-trimethoxyphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-(3,4,5-trimethoxyphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is COc1cc(-c2[nH]c(=S)nc3c2CCN3)cc(OC)c1OC.
What is the InChIKey of 4-(3,4,5-trimethoxyphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is ZTNNOUKWHRIUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-19-10-6-8(7-11(20-2)13(10)21-3)12-9-4-5-16-14(9)18-15(22)17-12/h6-7H,4-5H2,1-3H3,(H2,16,17,18,22).
What are the key properties of 4-(3,4,5-trimethoxyphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
4-(3,4,5-trimethoxyphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 319.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,5-trimethoxyphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 3931664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).