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

C10H9N3OS — CID 4694198

IUPAC4-(furan-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESS=c1nc2c(c(-c3ccco3)[nH]1)CCN2
InChIInChI=1S/C10H9N3OS/c15-10-12-8(7-2-1-5-14-7)6-3-4-11-9(6)13-10/h1-2,5H,3-4H2,(H2,11,12,13,15)
InChIKeyNBKDUBDTGRJZAJ-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.37
Rot. Bonds1

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

4-(furan-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 4694198) has the molecular formula C10H9N3OS and a molecular weight of 219.27 g/mol. Its IUPAC name is 4-(furan-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(furan-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID4694198
Molecular FormulaC10H9N3OS
Molecular Weight219.27 g/mol
Exact Mass219.05
IUPAC Name4-(furan-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESS=c1nc2c(c(-c3ccco3)[nH]1)CCN2
InChIInChI=1S/C10H9N3OS/c15-10-12-8(7-2-1-5-14-7)6-3-4-11-9(6)13-10/h1-2,5H,3-4H2,(H2,11,12,13,15)
InChIKeyNBKDUBDTGRJZAJ-UHFFFAOYSA-N
XLogP2.37
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3358925
4-(furan-2-yl)-6-methyl-1H-pyrimidine-2-thione
CID 106518148
1-(furan-2-yl)-3-sulfanylidene-5,6,7,8,9,10,11,12-octahydro-2H-cyclodeca[c]pyridine-4-carbonitrile
CID 15665198
4-(2-bromophenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 4540023
2-(furan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135905333
4,5,6-trifluoro-2-(furan-2-yl)pyrimidine
CID 164652179
4-ethyl-2-(furan-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742401
4-(5-methylthiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 3669164
2-(furan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975234
2-(furan-2-yl)-6-methoxy-1H-1,3,5-triazine-4-thione
CID 106518179
ethane;2-(furan-2-yl)furan
CID 161366084
3-naphthalen-2-yl-2,4,5,6-tetrahydropyrrolo[2,3-c]pyrazole
CID 3439346

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-(furan-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (CID 4694198) is 4-(furan-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(furan-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-(furan-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is S=c1nc2c(c(-c3ccco3)[nH]1)CCN2.
What is the InChIKey of 4-(furan-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is NBKDUBDTGRJZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3OS/c15-10-12-8(7-2-1-5-14-7)6-3-4-11-9(6)13-10/h1-2,5H,3-4H2,(H2,11,12,13,15).
What are the key properties of 4-(furan-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
4-(furan-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 219.27 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 4694198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).