(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate

C22H29N5O2S2 — CID 24557400

IUPAC(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate
SMILESCCCCn1c(CSC(=S)N(CC)CC)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C22H29N5O2S2/c1-4-7-13-26-17(15-31-22(30)25(5-2)6-3)23-19-18(26)20(28)24-21(29)27(19)14-16-11-9-8-10-12-16/h8-12H,4-7,13-15H2,1-3H3,(H,24,28,29)
InChIKeyQWNWBARQWXXICY-UHFFFAOYSA-N
MW459.64 g/mol
LogP3.59
Rot. Bonds9

About (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate

(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate (PubChem CID 24557400) has the molecular formula C22H29N5O2S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate
PubChem CID24557400
Molecular FormulaC22H29N5O2S2
Molecular Weight459.64 g/mol
Exact Mass459.18
IUPAC Name(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate
SMILESCCCCn1c(CSC(=S)N(CC)CC)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C22H29N5O2S2/c1-4-7-13-26-17(15-31-22(30)25(5-2)6-3)23-19-18(26)20(28)24-21(29)27(19)14-16-11-9-8-10-12-16/h8-12H,4-7,13-15H2,1-3H3,(H,24,28,29)
InChIKeyQWNWBARQWXXICY-UHFFFAOYSA-N
XLogP3.59
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide
CID 24558135
3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione
CID 24558255
3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione
CID 24558134
3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione
CID 24558874
3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24558726
3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24557116
3-benzyl-7-butyl-8-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24557791
3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione
CID 24579067
2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methoxy]-5-chlorobenzamide
CID 24598927
8-[[(1S,2S,5R,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]methyl]-3-benzyl-7-butylpurine-2,6-dione
CID 124905387
3-benzyl-7-butyl-8-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]purine-2,6-dione
CID 39005098
3-benzyl-7-butyl-8-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]purine-2,6-dione
CID 38980079

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate?
The IUPAC name of (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate (CID 24557400) is (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate.
What is the SMILES notation for (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate?
The canonical SMILES for (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate is CCCCn1c(CSC(=S)N(CC)CC)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate?
The InChIKey is QWNWBARQWXXICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S2/c1-4-7-13-26-17(15-31-22(30)25(5-2)6-3)23-19-18(26)20(28)24-21(29)27(19)14-16-11-9-8-10-12-16/h8-12H,4-7,13-15H2,1-3H3,(H,24,28,29).
What are the key properties of (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate?
(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate has a molecular weight of 459.64 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 24557400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).