3-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-dihydroquinazoline-2-thione

C13H17N3S — CID 97169874

IUPAC3-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-dihydroquinazoline-2-thione
SMILESS=C1Nc2ccccc2CN1C[C@@H]1CCCN1
InChIInChI=1S/C13H17N3S/c17-13-15-12-6-2-1-4-10(12)8-16(13)9-11-5-3-7-14-11/h1-2,4,6,11,14H,3,5,7-9H2,(H,15,17)/t11-/m0/s1
InChIKeyNJQIZMPHHTVXHB-NSHDSACASA-N
MW247.37 g/mol
LogP1.95
Rot. Bonds2

About 3-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-dihydroquinazoline-2-thione

3-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-dihydroquinazoline-2-thione (PubChem CID 97169874) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-dihydroquinazoline-2-thione.

Molecular Properties

Compound Name3-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-dihydroquinazoline-2-thione
PubChem CID97169874
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-dihydroquinazoline-2-thione
SMILESS=C1Nc2ccccc2CN1C[C@@H]1CCCN1
InChIInChI=1S/C13H17N3S/c17-13-15-12-6-2-1-4-10(12)8-16(13)9-11-5-3-7-14-11/h1-2,4,6,11,14H,3,5,7-9H2,(H,15,17)/t11-/m0/s1
InChIKeyNJQIZMPHHTVXHB-NSHDSACASA-N
XLogP1.95
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 104870238
4-[[(2S)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 102819521
1-(piperidin-2-ylmethyl)-3,4-dihydroquinoxalin-2-one
CID 117030559
3-[[(2R)-piperidin-2-yl]methyl]-4H-1,2,3-benzotriazine
CID 97170573
2-methyl-1-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-quinoline
CID 43199526
3-[[(2S)-pyrrolidin-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 53381836
2-(pyrrolidin-1-ylmethyl)-1-(pyrrolidin-2-ylmethyl)pyrrole
CID 126508728
11-(pyrrolidin-2-ylmethyl)-6H-benzo[c][1,5]benzothiazepine
CID 19981909
2-(2-piperidin-2-ylethyl)-3H-isoindol-1-one
CID 117030133
1-[[(2S)-pyrrolidin-2-yl]methyl]quinolin-2-one
CID 102819783
11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine;hydrochloride
CID 67834687
2-methyl-1-(piperidin-2-ylmethyl)-2,3-dihydroindole
CID 24692606

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-dihydroquinazoline-2-thione?
The IUPAC name of 3-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-dihydroquinazoline-2-thione (CID 97169874) is 3-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-dihydroquinazoline-2-thione.
What is the SMILES notation for 3-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-dihydroquinazoline-2-thione?
The canonical SMILES for 3-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-dihydroquinazoline-2-thione is S=C1Nc2ccccc2CN1C[C@@H]1CCCN1.
What is the InChIKey of 3-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-dihydroquinazoline-2-thione?
The InChIKey is NJQIZMPHHTVXHB-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3S/c17-13-15-12-6-2-1-4-10(12)8-16(13)9-11-5-3-7-14-11/h1-2,4,6,11,14H,3,5,7-9H2,(H,15,17)/t11-/m0/s1.
What are the key properties of 3-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-dihydroquinazoline-2-thione?
3-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-dihydroquinazoline-2-thione has a molecular weight of 247.37 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-dihydroquinazoline-2-thione is sourced from PubChem (CID 97169874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).