S-[(2-amino-3-methyl-2H-purin-1-yl)] carbamothioate

C7H10N6OS — CID 57290949

IUPACS-[(2-amino-3-methyl-2H-purin-1-yl)] carbamothioate
SMILESCN1C2=NC=NC2=CN(SC(N)=O)C1N
InChIInChI=1S/C7H10N6OS/c1-12-5-4(10-3-11-5)2-13(6(12)8)15-7(9)14/h2-3,6H,8H2,1H3,(H2,9,14)
InChIKeyFCZMNWZDLLUDQS-UHFFFAOYSA-N
MW226.27 g/mol
LogP-0.52
Rot. Bonds1

About S-[(2-amino-3-methyl-2H-purin-1-yl)] carbamothioate

S-[(2-amino-3-methyl-2H-purin-1-yl)] carbamothioate (PubChem CID 57290949) has the molecular formula C7H10N6OS and a molecular weight of 226.27 g/mol. Its IUPAC name is S-[(2-amino-3-methyl-2H-purin-1-yl)] carbamothioate.

Molecular Properties

Compound NameS-[(2-amino-3-methyl-2H-purin-1-yl)] carbamothioate
PubChem CID57290949
Molecular FormulaC7H10N6OS
Molecular Weight226.27 g/mol
Exact Mass226.06
IUPAC NameS-[(2-amino-3-methyl-2H-purin-1-yl)] carbamothioate
SMILESCN1C2=NC=NC2=CN(SC(N)=O)C1N
InChIInChI=1S/C7H10N6OS/c1-12-5-4(10-3-11-5)2-13(6(12)8)15-7(9)14/h2-3,6H,8H2,1H3,(H2,9,14)
InChIKeyFCZMNWZDLLUDQS-UHFFFAOYSA-N
XLogP-0.52
TPSA100.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

purin-8(1H)-one, 1-methyl-
CID 119097784
1,3-Dimethyl-2,8-dioxo purine
CID 129818009
1,3-Dimethylpurin-2-one
CID 20781927
1,3-Dimethyl-7,8-dihydropurin-2-one
CID 91219653
1-ethyl-3-sulfanyl-2H-purine
CID 150352147

Frequently Asked Questions

What is the IUPAC name of S-[(2-amino-3-methyl-2H-purin-1-yl)] carbamothioate?
The IUPAC name of S-[(2-amino-3-methyl-2H-purin-1-yl)] carbamothioate (CID 57290949) is S-[(2-amino-3-methyl-2H-purin-1-yl)] carbamothioate.
What is the SMILES notation for S-[(2-amino-3-methyl-2H-purin-1-yl)] carbamothioate?
The canonical SMILES for S-[(2-amino-3-methyl-2H-purin-1-yl)] carbamothioate is CN1C2=NC=NC2=CN(SC(N)=O)C1N.
What is the InChIKey of S-[(2-amino-3-methyl-2H-purin-1-yl)] carbamothioate?
The InChIKey is FCZMNWZDLLUDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N6OS/c1-12-5-4(10-3-11-5)2-13(6(12)8)15-7(9)14/h2-3,6H,8H2,1H3,(H2,9,14).
What are the key properties of S-[(2-amino-3-methyl-2H-purin-1-yl)] carbamothioate?
S-[(2-amino-3-methyl-2H-purin-1-yl)] carbamothioate has a molecular weight of 226.27 g/mol, XLogP of -0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2-amino-3-methyl-2H-purin-1-yl)] carbamothioate is sourced from PubChem (CID 57290949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).