2-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C11H17N3S — CID 106477234

IUPAC2-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCN(C)Cc1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C11H17N3S/c1-14(2)7-10-12-9-6-4-3-5-8(9)11(15)13-10/h3-7H2,1-2H3,(H,12,13,15)
InChIKeyPVJWDTQODOIVTD-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.08
Rot. Bonds2

About 2-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477234) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477234
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name2-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCN(C)Cc1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C11H17N3S/c1-14(2)7-10-12-9-6-4-3-5-8(9)11(15)13-10/h3-7H2,1-2H3,(H,12,13,15)
InChIKeyPVJWDTQODOIVTD-UHFFFAOYSA-N
XLogP2.08
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

quinazoline-4(1H)-thione, 5,6,7,8-tetrahydro-2-methyl-
CID 17324452
2-Methyl-1,4,5,6,7,8-hexahydroquinazoline
CID 18740813
Ethane;2-methyl-1,4,5,6,7,8-hexahydroquinazoline
CID 91507278
2-[(dimethylamino)methyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476983
2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477080
2-tert-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477083
2-propyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477104
2-(3-methylbutyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477109
2-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477127
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

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477234) is 2-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is CN(C)Cc1nc(=S)c2c([nH]1)CCCC2.
What is the InChIKey of 2-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is PVJWDTQODOIVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-14(2)7-10-12-9-6-4-3-5-8(9)11(15)13-10/h3-7H2,1-2H3,(H,12,13,15).
What are the key properties of 2-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 223.34 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).