2-pyrrolidin-1-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C12H17N3S — CID 106477081

IUPAC2-pyrrolidin-1-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(N2CCCC2)[nH]c2c1CCCC2
InChIInChI=1S/C12H17N3S/c16-11-9-5-1-2-6-10(9)13-12(14-11)15-7-3-4-8-15/h1-8H2,(H,13,14,16)
InChIKeyWDWKIDPJBZRMGE-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.62
Rot. Bonds1

About 2-pyrrolidin-1-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-pyrrolidin-1-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477081) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477081
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name2-pyrrolidin-1-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(N2CCCC2)[nH]c2c1CCCC2
InChIInChI=1S/C12H17N3S/c16-11-9-5-1-2-6-10(9)13-12(14-11)15-7-3-4-8-15/h1-8H2,(H,13,14,16)
InChIKeyWDWKIDPJBZRMGE-UHFFFAOYSA-N
XLogP2.62
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-6-methyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106476825
5-ethyl-6-methyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106476846
2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477080
2-(azepan-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477105
2-(dimethylamino)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477106
2-piperidin-1-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477107
2-(diethylamino)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477220
2-Pyrrolidin-1-yl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477328
2-(Azepan-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477351
2-Piperidin-1-yl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477353
2-(Diethylamino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477476
6-methyl-5-propan-2-yl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106477833

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-pyrrolidin-1-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477081) is 2-pyrrolidin-1-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-pyrrolidin-1-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-pyrrolidin-1-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is S=c1nc(N2CCCC2)[nH]c2c1CCCC2.
What is the InChIKey of 2-pyrrolidin-1-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is WDWKIDPJBZRMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c16-11-9-5-1-2-6-10(9)13-12(14-11)15-7-3-4-8-15/h1-8H2,(H,13,14,16).
What are the key properties of 2-pyrrolidin-1-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-pyrrolidin-1-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 235.36 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).