7-[2-(diethylamino)ethyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one;hydrochloride

C13H22ClN5OS — CID 24846491

IUPAC7-[2-(diethylamino)ethyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one;hydrochloride
SMILESCCN(CC)CCn1cnc2c1c(=S)n(C)c(=O)n2C.Cl
InChIInChI=1S/C13H21N5OS.ClH/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(20)16(4)13(19)15(11)3;/h9H,5-8H2,1-4H3;1H
InChIKeySMICGDCJGFXMKD-UHFFFAOYSA-N
MW331.87 g/mol
LogP1.57
Rot. Bonds5

About 7-[2-(diethylamino)ethyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one;hydrochloride

7-[2-(diethylamino)ethyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one;hydrochloride (PubChem CID 24846491) has the molecular formula C13H22ClN5OS and a molecular weight of 331.87 g/mol. Its IUPAC name is 7-[2-(diethylamino)ethyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one;hydrochloride.

Molecular Properties

Compound Name7-[2-(diethylamino)ethyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one;hydrochloride
PubChem CID24846491
Molecular FormulaC13H22ClN5OS
Molecular Weight331.87 g/mol
Exact Mass331.12
IUPAC Name7-[2-(diethylamino)ethyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one;hydrochloride
SMILESCCN(CC)CCn1cnc2c1c(=S)n(C)c(=O)n2C.Cl
InChIInChI=1S/C13H21N5OS.ClH/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(20)16(4)13(19)15(11)3;/h9H,5-8H2,1-4H3;1H
InChIKeySMICGDCJGFXMKD-UHFFFAOYSA-N
XLogP1.57
TPSA47.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3,6,7-Tetrahydro-1,3,7-trimethyl-6-thioxo-2H-purin-2-one
CID 25768
3,4-Dipropyl-7,8-dihydroimidazo[2,1-f]purin-5-one
CID 9881656
1H-Purine-2,6-dithione, 3,7-dihydro-1,3,7-trimethyl-
CID 614598
1-methyl-3-(2-methylpropyl)-6-sulfanylidene-7H-purin-2-one
CID 21715755
6-Thiotheophylline
CID 3036595
5H-1,2,4-Triazolo(3,4-i)purin-5-one, 2,3,6,9-tetrahydro-9-methyl-6-propyl-3-thioxo-
CID 3077761
1,4-dipropyl-8,9-dihydro-7H-pyrimido[2,1-f]purin-5-one
CID 10492653
3,4-dipropyl-8,9-dihydro-7H-pyrimido[2,1-f]purin-5-one
CID 10492654
1,4-Dipropyl-7,8-dihydroimidazo[2,1-f]purin-5-one
CID 10515565
3,4-Dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-5-one
CID 10613420
7-Methyl-2-oxy-6-thiopurin
CID 3667907
1,3,7-Trimethylisoguanine
CID 21606635

Frequently Asked Questions

What is the IUPAC name of 7-[2-(diethylamino)ethyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one;hydrochloride?
The IUPAC name of 7-[2-(diethylamino)ethyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one;hydrochloride (CID 24846491) is 7-[2-(diethylamino)ethyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one;hydrochloride.
What is the SMILES notation for 7-[2-(diethylamino)ethyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one;hydrochloride?
The canonical SMILES for 7-[2-(diethylamino)ethyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one;hydrochloride is CCN(CC)CCn1cnc2c1c(=S)n(C)c(=O)n2C.Cl.
What is the InChIKey of 7-[2-(diethylamino)ethyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one;hydrochloride?
The InChIKey is SMICGDCJGFXMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS.ClH/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(20)16(4)13(19)15(11)3;/h9H,5-8H2,1-4H3;1H.
What are the key properties of 7-[2-(diethylamino)ethyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one;hydrochloride?
7-[2-(diethylamino)ethyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one;hydrochloride has a molecular weight of 331.87 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(diethylamino)ethyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one;hydrochloride is sourced from PubChem (CID 24846491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).