2-(4-butylanilino)-3,7-dihydropurine-6-thione

C15H17N5S — CID 3005246

IUPAC2-(4-butylanilino)-3,7-dihydropurine-6-thione
SMILESCCCCc1ccc(Nc2nc(=S)c3[nH]cnc3[nH]2)cc1
InChIInChI=1S/C15H17N5S/c1-2-3-4-10-5-7-11(8-6-10)18-15-19-13-12(14(21)20-15)16-9-17-13/h5-9H,2-4H2,1H3,(H3,16,17,18,19,20,21)
InChIKeyJWQSQZFFXQPOJJ-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.10
Rot. Bonds5

About 2-(4-butylanilino)-3,7-dihydropurine-6-thione

2-(4-butylanilino)-3,7-dihydropurine-6-thione (PubChem CID 3005246) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-(4-butylanilino)-3,7-dihydropurine-6-thione.

Molecular Properties

Compound Name2-(4-butylanilino)-3,7-dihydropurine-6-thione
PubChem CID3005246
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name2-(4-butylanilino)-3,7-dihydropurine-6-thione
SMILESCCCCc1ccc(Nc2nc(=S)c3[nH]cnc3[nH]2)cc1
InChIInChI=1S/C15H17N5S/c1-2-3-4-10-5-7-11(8-6-10)18-15-19-13-12(14(21)20-15)16-9-17-13/h5-9H,2-4H2,1H3,(H3,16,17,18,19,20,21)
InChIKeyJWQSQZFFXQPOJJ-UHFFFAOYSA-N
XLogP4.10
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-(4-butylanilino)-1H-pyrimidin-6-one
CID 135709693
2-(propan-2-ylamino)-3,7-dihydropurine-6-thione
CID 134817853
3-(4-butylanilino)-4H-1,2,4-triazin-5-one
CID 135445446
3-(4-butylanilino)-6-methyl-4H-1,2,4-triazin-5-one
CID 135413095
2-(4-butylanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135612055
6-N,6-N-dibenzyl-2-N-(4-butylphenyl)-7H-purine-2,6-diamine
CID 118420609
4-butyl-N-[4-[4-[4-(4-butylanilino)phenyl]phenyl]phenyl]aniline
CID 69347655
6-butyl-1,7-dihydropurine-2-thione
CID 21115589
2-chloro-N-(4-propylphenyl)-7H-purin-6-amine
CID 104787158
N-(4-butylphenyl)-6-chloro-2-propylpyrimidin-4-amine
CID 80939572
N-(4-butylphenyl)-2,6-dimethylpyrimidin-4-amine
CID 16876804
N-(4-butylphenyl)-6-hydrazinylpyrimidin-4-amine
CID 80895038

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylanilino)-3,7-dihydropurine-6-thione?
The IUPAC name of 2-(4-butylanilino)-3,7-dihydropurine-6-thione (CID 3005246) is 2-(4-butylanilino)-3,7-dihydropurine-6-thione.
What is the SMILES notation for 2-(4-butylanilino)-3,7-dihydropurine-6-thione?
The canonical SMILES for 2-(4-butylanilino)-3,7-dihydropurine-6-thione is CCCCc1ccc(Nc2nc(=S)c3[nH]cnc3[nH]2)cc1.
What is the InChIKey of 2-(4-butylanilino)-3,7-dihydropurine-6-thione?
The InChIKey is JWQSQZFFXQPOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-2-3-4-10-5-7-11(8-6-10)18-15-19-13-12(14(21)20-15)16-9-17-13/h5-9H,2-4H2,1H3,(H3,16,17,18,19,20,21).
What are the key properties of 2-(4-butylanilino)-3,7-dihydropurine-6-thione?
2-(4-butylanilino)-3,7-dihydropurine-6-thione has a molecular weight of 299.40 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylanilino)-3,7-dihydropurine-6-thione is sourced from PubChem (CID 3005246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).