3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione

C21H25N7O2S2 — CID 24558726

IUPAC3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
SMILESCCCCn1c(CSc2nnc(NCC)s2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C21H25N7O2S2/c1-3-5-11-27-15(13-31-21-26-25-19(32-21)22-4-2)23-17-16(27)18(29)24-20(30)28(17)12-14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3,(H,22,25)(H,24,29,30)
InChIKeyYSMKIQSHRPHDBM-UHFFFAOYSA-N
MW471.61 g/mol
LogP3.31
Rot. Bonds10

About 3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione

3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione (PubChem CID 24558726) has the molecular formula C21H25N7O2S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
PubChem CID24558726
Molecular FormulaC21H25N7O2S2
Molecular Weight471.61 g/mol
Exact Mass471.15
IUPAC Name3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
SMILESCCCCn1c(CSc2nnc(NCC)s2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C21H25N7O2S2/c1-3-5-11-27-15(13-31-21-26-25-19(32-21)22-4-2)23-17-16(27)18(29)24-20(30)28(17)12-14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3,(H,22,25)(H,24,29,30)
InChIKeyYSMKIQSHRPHDBM-UHFFFAOYSA-N
XLogP3.31
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24557116
N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide
CID 24558135
3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione
CID 24558874
3-butyl-8-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione
CID 55401996
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-[[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-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione
CID 24579067
(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate
CID 24557400
ethyl N-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 55640063
8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione
CID 55442431
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-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione?
The IUPAC name of 3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione (CID 24558726) is 3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione is CCCCn1c(CSc2nnc(NCC)s2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione?
The InChIKey is YSMKIQSHRPHDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2S2/c1-3-5-11-27-15(13-31-21-26-25-19(32-21)22-4-2)23-17-16(27)18(29)24-20(30)28(17)12-14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3,(H,22,25)(H,24,29,30).
What are the key properties of 3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione?
3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione has a molecular weight of 471.61 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione is sourced from PubChem (CID 24558726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).