2-[(4-methylphenyl)methylsulfanyl]-N-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C21H19N3S2 — CID 3716751

IUPAC2-[(4-methylphenyl)methylsulfanyl]-N-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESC=CCNc1nc(SCc2ccc(C)cc2)nc2c1sc1ccccc12
InChIInChI=1S/C21H19N3S2/c1-3-12-22-20-19-18(16-6-4-5-7-17(16)26-19)23-21(24-20)25-13-15-10-8-14(2)9-11-15/h3-11H,1,12-13H2,2H3,(H,22,23,24)
InChIKeyGBAYOIGDXKIYBS-UHFFFAOYSA-N
MW377.54 g/mol
LogP6.04
Rot. Bonds6

About 2-[(4-methylphenyl)methylsulfanyl]-N-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine

2-[(4-methylphenyl)methylsulfanyl]-N-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 3716751) has the molecular formula C21H19N3S2 and a molecular weight of 377.54 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-N-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-N-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID3716751
Molecular FormulaC21H19N3S2
Molecular Weight377.54 g/mol
Exact Mass377.10
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-N-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESC=CCNc1nc(SCc2ccc(C)cc2)nc2c1sc1ccccc12
InChIInChI=1S/C21H19N3S2/c1-3-12-22-20-19-18(16-6-4-5-7-17(16)26-19)23-21(24-20)25-13-15-10-8-14(2)9-11-15/h3-11H,1,12-13H2,2H3,(H,22,23,24)
InChIKeyGBAYOIGDXKIYBS-UHFFFAOYSA-N
XLogP6.04
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.54
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 3716751) is 2-[(4-methylphenyl)methylsulfanyl]-N-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-N-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-N-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine is C=CCNc1nc(SCc2ccc(C)cc2)nc2c1sc1ccccc12.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-N-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is GBAYOIGDXKIYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3S2/c1-3-12-22-20-19-18(16-6-4-5-7-17(16)26-19)23-21(24-20)25-13-15-10-8-14(2)9-11-15/h3-11H,1,12-13H2,2H3,(H,22,23,24).
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-N-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
2-[(4-methylphenyl)methylsulfanyl]-N-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 377.54 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-N-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 3716751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).