[(Z)-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylideneamino]thiourea

C9H11N7O2S — CID 136746789

IUPAC[(Z)-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylideneamino]thiourea
SMILESCn1c(=O)c2[nH]c(/C=N\NC(N)=S)nc2n(C)c1=O
InChIInChI=1S/C9H11N7O2S/c1-15-6-5(7(17)16(2)9(15)18)12-4(13-6)3-11-14-8(10)19/h3H,1-2H3,(H,12,13)(H3,10,14,19)/b11-3-
InChIKeyFFDPPQICUQXFBN-JYOAFUTRSA-N
MW281.30 g/mol
LogP-1.87
Rot. Bonds2

About [(Z)-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylideneamino]thiourea

[(Z)-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylideneamino]thiourea (PubChem CID 136746789) has the molecular formula C9H11N7O2S and a molecular weight of 281.30 g/mol. Its IUPAC name is [(Z)-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylideneamino]thiourea
PubChem CID136746789
Molecular FormulaC9H11N7O2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Name[(Z)-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylideneamino]thiourea
SMILESCn1c(=O)c2[nH]c(/C=N\NC(N)=S)nc2n(C)c1=O
InChIInChI=1S/C9H11N7O2S/c1-15-6-5(7(17)16(2)9(15)18)12-4(13-6)3-11-14-8(10)19/h3H,1-2H3,(H,12,13)(H3,10,14,19)/b11-3-
InChIKeyFFDPPQICUQXFBN-JYOAFUTRSA-N
XLogP-1.87
TPSA123.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

1,3-dimethyl-8-[(E)-prop-1-enyl]-7H-purine-2,6-dione
CID 5380636
(E)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)prop-2-enoic acid
CID 90403855
[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]thiourea
CID 5163300
(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)iminoazanium
CID 137270785
8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethyl-7H-purine-2,6-dione
CID 6928527
8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 61167628
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride
CID 14257884
8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 5379237
1,3-dimethyl-8-(pyrrol-1-ylamino)-7H-purine-2,6-dione
CID 79106354
1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione
CID 118982062
[(E)-[3-(4-chlorophenyl)-1-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrazol-4-yl]methylideneamino]thiourea
CID 171358213
1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-7H-purine-2,6-dione
CID 61003885

Frequently Asked Questions

What is the IUPAC name of [(Z)-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylideneamino]thiourea?
The IUPAC name of [(Z)-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylideneamino]thiourea (CID 136746789) is [(Z)-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylideneamino]thiourea.
What is the SMILES notation for [(Z)-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylideneamino]thiourea?
The canonical SMILES for [(Z)-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylideneamino]thiourea is Cn1c(=O)c2[nH]c(/C=N\NC(N)=S)nc2n(C)c1=O.
What is the InChIKey of [(Z)-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylideneamino]thiourea?
The InChIKey is FFDPPQICUQXFBN-JYOAFUTRSA-N. The full InChI is InChI=1S/C9H11N7O2S/c1-15-6-5(7(17)16(2)9(15)18)12-4(13-6)3-11-14-8(10)19/h3H,1-2H3,(H,12,13)(H3,10,14,19)/b11-3-.
What are the key properties of [(Z)-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylideneamino]thiourea?
[(Z)-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylideneamino]thiourea has a molecular weight of 281.30 g/mol, XLogP of -1.87, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylideneamino]thiourea is sourced from PubChem (CID 136746789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).