3-ethyl-8-(oxolan-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione

C16H19N5OS — CID 57041769

IUPAC3-ethyl-8-(oxolan-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione
SMILESCCn1c(=S)[nH]c2cc3c(NCC4CCCO4)ncnc3cc21
InChIInChI=1S/C16H19N5OS/c1-2-21-14-7-12-11(6-13(14)20-16(21)23)15(19-9-18-12)17-8-10-4-3-5-22-10/h6-7,9-10H,2-5,8H2,1H3,(H,20,23)(H,17,18,19)
InChIKeyRDMYNAKNXUFRBW-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.25
Rot. Bonds4

About 3-ethyl-8-(oxolan-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione

3-ethyl-8-(oxolan-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione (PubChem CID 57041769) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 3-ethyl-8-(oxolan-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione.

Molecular Properties

Compound Name3-ethyl-8-(oxolan-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione
PubChem CID57041769
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name3-ethyl-8-(oxolan-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione
SMILESCCn1c(=S)[nH]c2cc3c(NCC4CCCO4)ncnc3cc21
InChIInChI=1S/C16H19N5OS/c1-2-21-14-7-12-11(6-13(14)20-16(21)23)15(19-9-18-12)17-8-10-4-3-5-22-10/h6-7,9-10H,2-5,8H2,1H3,(H,20,23)(H,17,18,19)
InChIKeyRDMYNAKNXUFRBW-UHFFFAOYSA-N
XLogP3.25
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(2-bicyclo[2.2.1]heptanylamino)-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione
CID 22921762
3-ethyl-8-(2-pyridin-2-ylethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride
CID 22921729
3-ethyl-8-piperidin-1-yl-1H-imidazo[4,5-g]quinazoline-2-thione
CID 22921780
6-fluoro-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-4-amine
CID 59987540
4-(oxolan-2-ylmethylamino)quinazoline-7-carboxylic acid
CID 16641766
3-ethyl-8-[[phenyl(pyridin-2-yl)methyl]amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride
CID 22921934
4-N-cyclohexyl-6-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidine-4,6-diamine
CID 72790873
ethyl 4-[2-[[(3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-8-yl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 23292974
8-(4-benzylpiperidin-1-yl)-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione
CID 22921827
N-(oxolan-2-ylmethyl)-6-(3,4,5-trimethoxyphenyl)quinazolin-4-amine
CID 44968192
5-ethyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 80772495
3-ethyl-N-[[(2S)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidin-7-amine
CID 7584408

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-(oxolan-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione?
The IUPAC name of 3-ethyl-8-(oxolan-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione (CID 57041769) is 3-ethyl-8-(oxolan-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione.
What is the SMILES notation for 3-ethyl-8-(oxolan-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione?
The canonical SMILES for 3-ethyl-8-(oxolan-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione is CCn1c(=S)[nH]c2cc3c(NCC4CCCO4)ncnc3cc21.
What is the InChIKey of 3-ethyl-8-(oxolan-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione?
The InChIKey is RDMYNAKNXUFRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-2-21-14-7-12-11(6-13(14)20-16(21)23)15(19-9-18-12)17-8-10-4-3-5-22-10/h6-7,9-10H,2-5,8H2,1H3,(H,20,23)(H,17,18,19).
What are the key properties of 3-ethyl-8-(oxolan-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione?
3-ethyl-8-(oxolan-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione has a molecular weight of 329.43 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-(oxolan-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione is sourced from PubChem (CID 57041769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).