2-(3,3-difluorocyclopentyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C13H16F2N2S — CID 114217014

IUPAC2-(3,3-difluorocyclopentyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESFC1(F)CCC(c2nc(=S)c3c([nH]2)CCCC3)C1
InChIInChI=1S/C13H16F2N2S/c14-13(15)6-5-8(7-13)11-16-10-4-2-1-3-9(10)12(18)17-11/h8H,1-7H2,(H,16,17,18)
InChIKeyNLXIRYFMGYSKHR-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.92
Rot. Bonds1

About 2-(3,3-difluorocyclopentyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-(3,3-difluorocyclopentyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 114217014) has the molecular formula C13H16F2N2S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-(3,3-difluorocyclopentyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(3,3-difluorocyclopentyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID114217014
Molecular FormulaC13H16F2N2S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-(3,3-difluorocyclopentyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESFC1(F)CCC(c2nc(=S)c3c([nH]2)CCCC3)C1
InChIInChI=1S/C13H16F2N2S/c14-13(15)6-5-8(7-13)11-16-10-4-2-1-3-9(10)12(18)17-11/h8H,1-7H2,(H,16,17,18)
InChIKeyNLXIRYFMGYSKHR-UHFFFAOYSA-N
XLogP3.92
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477108
2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477133
2-(2,2,2-Trifluoroethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477354
2-(3,3,3-Trifluoropropyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477381
6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106481857
5-bromo-6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106482093
6-cyclopentyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 113839854
5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 113839877
2-(3,3-difluorocyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 114217011
2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 114217015
2-(3,3-difluorocyclohexyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 114217016
6-cyclopropyl-2-(3,3-difluorocyclopentyl)-1H-pyrimidine-4-thione
CID 114217017

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclopentyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(3,3-difluorocyclopentyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 114217014) is 2-(3,3-difluorocyclopentyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(3,3-difluorocyclopentyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(3,3-difluorocyclopentyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is FC1(F)CCC(c2nc(=S)c3c([nH]2)CCCC3)C1.
What is the InChIKey of 2-(3,3-difluorocyclopentyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is NLXIRYFMGYSKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2S/c14-13(15)6-5-8(7-13)11-16-10-4-2-1-3-9(10)12(18)17-11/h8H,1-7H2,(H,16,17,18).
What are the key properties of 2-(3,3-difluorocyclopentyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(3,3-difluorocyclopentyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 270.35 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclopentyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 114217014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).