[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]thiourea

C10H12BrN7O2S — CID 5163300

IUPAC[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]thiourea
SMILESCn1c(=O)c2c(nc(Br)n2CC=NNC(N)=S)n(C)c1=O
InChIInChI=1S/C10H12BrN7O2S/c1-16-6-5(7(19)17(2)10(16)20)18(8(11)14-6)4-3-13-15-9(12)21/h3H,4H2,1-2H3,(H3,12,15,21)
InChIKeyINTXUNSOAPQUHB-UHFFFAOYSA-N
MW374.22 g/mol
LogP-0.98
Rot. Bonds3

About [2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]thiourea

[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]thiourea (PubChem CID 5163300) has the molecular formula C10H12BrN7O2S and a molecular weight of 374.22 g/mol. Its IUPAC name is [2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]thiourea
PubChem CID5163300
Molecular FormulaC10H12BrN7O2S
Molecular Weight374.22 g/mol
Exact Mass373.00
IUPAC Name[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]thiourea
SMILESCn1c(=O)c2c(nc(Br)n2CC=NNC(N)=S)n(C)c1=O
InChIInChI=1S/C10H12BrN7O2S/c1-16-6-5(7(19)17(2)10(16)20)18(8(11)14-6)4-3-13-15-9(12)21/h3H,4H2,1-2H3,(H3,12,15,21)
InChIKeyINTXUNSOAPQUHB-UHFFFAOYSA-N
XLogP-0.98
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione
CID 2775881
8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione
CID 7164468
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
[(Z)-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylideneamino]thiourea
CID 136746789
8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione
CID 7021213
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide
CID 171109536
[(E)-[3-(4-chlorophenyl)-1-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrazol-4-yl]methylideneamino]thiourea
CID 171358213
N-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide
CID 15643349
8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 4125212
N-[(Z)-2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethylideneamino]pyridine-4-carboxamide
CID 6297758
benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 979446

Frequently Asked Questions

What is the IUPAC name of [2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]thiourea?
The IUPAC name of [2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]thiourea (CID 5163300) is [2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]thiourea.
What is the SMILES notation for [2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]thiourea?
The canonical SMILES for [2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]thiourea is Cn1c(=O)c2c(nc(Br)n2CC=NNC(N)=S)n(C)c1=O.
What is the InChIKey of [2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]thiourea?
The InChIKey is INTXUNSOAPQUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN7O2S/c1-16-6-5(7(19)17(2)10(16)20)18(8(11)14-6)4-3-13-15-9(12)21/h3H,4H2,1-2H3,(H3,12,15,21).
What are the key properties of [2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]thiourea?
[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]thiourea has a molecular weight of 374.22 g/mol, XLogP of -0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]thiourea is sourced from PubChem (CID 5163300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).