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

C14H22N4S — CID 106477168

IUPAC2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCN1CCN(C)C(c2nc(=S)c3c([nH]2)CCCC3)C1
InChIInChI=1S/C14H22N4S/c1-17-7-8-18(2)12(9-17)13-15-11-6-4-3-5-10(11)14(19)16-13/h12H,3-9H2,1-2H3,(H,15,16,19)
InChIKeyKFMLASGZHWIYNR-UHFFFAOYSA-N
MW278.42 g/mol
LogP1.94
Rot. Bonds1

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

2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477168) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477168
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC Name2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCN1CCN(C)C(c2nc(=S)c3c([nH]2)CCCC3)C1
InChIInChI=1S/C14H22N4S/c1-17-7-8-18(2)12(9-17)13-15-11-6-4-3-5-10(11)14(19)16-13/h12H,3-9H2,1-2H3,(H,15,16,19)
InChIKeyKFMLASGZHWIYNR-UHFFFAOYSA-N
XLogP1.94
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-dimethylpiperazin-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476915
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476973
2-[(1,4-dimethylpiperazin-2-yl)methyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476990
2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477080
2-[2-(diethylamino)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477180
2-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477199
2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477200
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477224
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-(1,4-Dimethylpiperazin-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477418
2-(1,4-Dimethyl-1,4-diazepan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477457

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477168) is 2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is CN1CCN(C)C(c2nc(=S)c3c([nH]2)CCCC3)C1.
What is the InChIKey of 2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is KFMLASGZHWIYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-17-7-8-18(2)12(9-17)13-15-11-6-4-3-5-10(11)14(19)16-13/h12H,3-9H2,1-2H3,(H,15,16,19).
What are the key properties of 2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 278.42 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).