2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C13H20N4S — CID 106477080

IUPAC2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCN1CCN(c2nc(=S)c3c([nH]2)CCCC3)CC1
InChIInChI=1S/C13H20N4S/c1-16-6-8-17(9-7-16)13-14-11-5-3-2-4-10(11)12(18)15-13/h2-9H2,1H3,(H,14,15,18)
InChIKeyUGKVJCSDGJDISO-UHFFFAOYSA-N
MW264.40 g/mol
LogP1.77
Rot. Bonds1

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

2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477080) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477080
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCN1CCN(c2nc(=S)c3c([nH]2)CCCC3)CC1
InChIInChI=1S/C13H20N4S/c1-16-6-8-17(9-7-16)13-14-11-5-3-2-4-10(11)12(18)15-13/h2-9H2,1H3,(H,14,15,18)
InChIKeyUGKVJCSDGJDISO-UHFFFAOYSA-N
XLogP1.77
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione with MolForge

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Related Compounds

5-ethyl-6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106476824
5-ethyl-6-methyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106476846
2-pyrrolidin-1-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477081
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-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477168
2-(diethylamino)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477220
2-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477234
2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477240
2-Piperidin-1-yl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477353
6-methyl-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477832

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477080) is 2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is CN1CCN(c2nc(=S)c3c([nH]2)CCCC3)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is UGKVJCSDGJDISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-16-6-8-17(9-7-16)13-14-11-5-3-2-4-10(11)12(18)15-13/h2-9H2,1H3,(H,14,15,18).
What are the key properties of 2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 264.40 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).