4-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2-thione

C16H22N4S — CID 119103709

IUPAC4-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2-thione
SMILESS=c1nc(NCCCN2CCCCC2)c2ccccc2[nH]1
InChIInChI=1S/C16H22N4S/c21-16-18-14-8-3-2-7-13(14)15(19-16)17-9-6-12-20-10-4-1-5-11-20/h2-3,7-8H,1,4-6,9-12H2,(H2,17,18,19,21)
InChIKeyCGUFDNXKAPIURT-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.58
Rot. Bonds5

About 4-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2-thione

4-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2-thione (PubChem CID 119103709) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 4-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2-thione
PubChem CID119103709
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name4-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2-thione
SMILESS=c1nc(NCCCN2CCCCC2)c2ccccc2[nH]1
InChIInChI=1S/C16H22N4S/c21-16-18-14-8-3-2-7-13(14)15(19-16)17-9-6-12-20-10-4-1-5-11-20/h2-3,7-8H,1,4-6,9-12H2,(H2,17,18,19,21)
InChIKeyCGUFDNXKAPIURT-UHFFFAOYSA-N
XLogP3.58
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine
CID 12703170
N-[3-(4-chloropiperidin-1-yl)propyl]-1H-indazol-3-amine
CID 3028861
2-phenyl-N-(2-piperidin-1-ylethyl)quinazolin-4-amine
CID 66901625
2-N,4-N-bis(2-piperidin-1-ylethyl)quinazoline-2,4-diamine
CID 66904247
5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 68920042
5-methoxy-2-[4-(4-pyrrolidin-1-ylbutylamino)quinazolin-2-yl]-1H-indole-3-carbaldehyde
CID 146673075
4-(azepan-1-yl)-N-(3-pyrrolidin-1-ylpropyl)quinazolin-2-amine
CID 66903021
2-methyl-N-(3-piperidin-1-ylpropyl)quinolin-4-amine
CID 10859009
4-(azocan-1-yl)-N-(3-pyrrolidin-1-ylpropyl)quinazolin-2-amine
CID 66902985
N-(6-piperidin-1-ylhexyl)aniline
CID 70509590
5-(1H-indol-2-yl)-N-(3-piperidin-1-ylpropyl)-1,3,4-oxadiazol-2-amine
CID 135879429
N-(3-pyrrolidin-1-ylpropyl)-2,1-benzothiazol-3-amine
CID 66355718

Frequently Asked Questions

What is the IUPAC name of 4-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2-thione?
The IUPAC name of 4-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2-thione (CID 119103709) is 4-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2-thione.
What is the SMILES notation for 4-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2-thione?
The canonical SMILES for 4-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2-thione is S=c1nc(NCCCN2CCCCC2)c2ccccc2[nH]1.
What is the InChIKey of 4-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2-thione?
The InChIKey is CGUFDNXKAPIURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c21-16-18-14-8-3-2-7-13(14)15(19-16)17-9-6-12-20-10-4-1-5-11-20/h2-3,7-8H,1,4-6,9-12H2,(H2,17,18,19,21).
What are the key properties of 4-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2-thione?
4-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2-thione has a molecular weight of 302.45 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2-thione is sourced from PubChem (CID 119103709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).