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

C15H24N4S — CID 106477200

IUPAC2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCN1CCCN(C)C(c2nc(=S)c3c([nH]2)CCCC3)C1
InChIInChI=1S/C15H24N4S/c1-18-8-5-9-19(2)13(10-18)14-16-12-7-4-3-6-11(12)15(20)17-14/h13H,3-10H2,1-2H3,(H,16,17,20)
InChIKeyHHSSXDWLJIKMKU-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.33
Rot. Bonds1

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

2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477200) has the molecular formula C15H24N4S and a molecular weight of 292.45 g/mol. Its IUPAC name is 2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477200
Molecular FormulaC15H24N4S
Molecular Weight292.45 g/mol
Exact Mass292.17
IUPAC Name2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCN1CCCN(C)C(c2nc(=S)c3c([nH]2)CCCC3)C1
InChIInChI=1S/C15H24N4S/c1-18-8-5-9-19(2)13(10-18)14-16-12-7-4-3-6-11(12)15(20)17-14/h13H,3-10H2,1-2H3,(H,16,17,20)
InChIKeyHHSSXDWLJIKMKU-UHFFFAOYSA-N
XLogP2.33
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2-(1,4-dimethyl-1,4-diazepan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476951
2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477168
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-[(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
2-[(1,4-Dimethylpiperazin-2-yl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477497
2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477958
2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478210
2-(1,4-Dimethylpiperazin-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478683

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477200) is 2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is CN1CCCN(C)C(c2nc(=S)c3c([nH]2)CCCC3)C1.
What is the InChIKey of 2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is HHSSXDWLJIKMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4S/c1-18-8-5-9-19(2)13(10-18)14-16-12-7-4-3-6-11(12)15(20)17-14/h13H,3-10H2,1-2H3,(H,16,17,20).
What are the key properties of 2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 292.45 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).