3-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline

C12H10ClN5S — CID 63746301

IUPAC3-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline
SMILESNc1cccc(Cl)c1CSc1ncnc2nc[nH]c12
InChIInChI=1S/C12H10ClN5S/c13-8-2-1-3-9(14)7(8)4-19-12-10-11(16-5-15-10)17-6-18-12/h1-3,5-6H,4,14H2,(H,15,16,17,18)
InChIKeyUACOZQNXMDXPPA-UHFFFAOYSA-N
MW291.77 g/mol
LogP2.88
Rot. Bonds3

About 3-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline

3-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline (PubChem CID 63746301) has the molecular formula C12H10ClN5S and a molecular weight of 291.77 g/mol. Its IUPAC name is 3-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline
PubChem CID63746301
Molecular FormulaC12H10ClN5S
Molecular Weight291.77 g/mol
Exact Mass291.03
IUPAC Name3-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline
SMILESNc1cccc(Cl)c1CSc1ncnc2nc[nH]c12
InChIInChI=1S/C12H10ClN5S/c13-8-2-1-3-9(14)7(8)4-19-12-10-11(16-5-15-10)17-6-18-12/h1-3,5-6H,4,14H2,(H,15,16,17,18)
InChIKeyUACOZQNXMDXPPA-UHFFFAOYSA-N
XLogP2.88
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-amino-6-chlorophenyl)methyl]-7H-purin-6-amine
CID 69242166
4-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline
CID 79582600
2-[2-(7H-purin-6-ylsulfanyl)ethyl]aniline
CID 62497271
2-amino-6-(7H-purin-6-ylsulfanylmethyl)benzoic acid
CID 104825757
2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline
CID 107352701
6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine
CID 146314022
6-(pyridazin-3-ylmethylsulfanyl)-7H-purine
CID 171816697
3-amino-4-(7H-purin-6-ylsulfanylmethyl)benzamide
CID 62254841
3-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)-8-(trifluoromethyl)-4H-quinazoline
CID 90695602
6-[(4-chloro-3-nitrophenyl)methylsulfanyl]-7H-purine
CID 62253596
3-bromo-5-(7H-purin-6-ylsulfanylmethyl)aniline
CID 103351188

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline?
The IUPAC name of 3-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline (CID 63746301) is 3-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline.
What is the SMILES notation for 3-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline?
The canonical SMILES for 3-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline is Nc1cccc(Cl)c1CSc1ncnc2nc[nH]c12.
What is the InChIKey of 3-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline?
The InChIKey is UACOZQNXMDXPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5S/c13-8-2-1-3-9(14)7(8)4-19-12-10-11(16-5-15-10)17-6-18-12/h1-3,5-6H,4,14H2,(H,15,16,17,18).
What are the key properties of 3-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline?
3-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline has a molecular weight of 291.77 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline is sourced from PubChem (CID 63746301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).