4,4-dimethyl-6-(1-methylpyrrol-2-yl)-1H-3,1-benzoxazine-2-thione

C15H16N2OS — CID 87846843

IUPAC4,4-dimethyl-6-(1-methylpyrrol-2-yl)-1H-3,1-benzoxazine-2-thione
SMILESCn1cccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2
InChIInChI=1S/C15H16N2OS/c1-15(2)11-9-10(13-5-4-8-17(13)3)6-7-12(11)16-14(19)18-15/h4-9H,1-3H3,(H,16,19)
InChIKeyPYUNPDAPBWAGGF-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.65
Rot. Bonds1

About 4,4-dimethyl-6-(1-methylpyrrol-2-yl)-1H-3,1-benzoxazine-2-thione

4,4-dimethyl-6-(1-methylpyrrol-2-yl)-1H-3,1-benzoxazine-2-thione (PubChem CID 87846843) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 4,4-dimethyl-6-(1-methylpyrrol-2-yl)-1H-3,1-benzoxazine-2-thione.

Molecular Properties

Compound Name4,4-dimethyl-6-(1-methylpyrrol-2-yl)-1H-3,1-benzoxazine-2-thione
PubChem CID87846843
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name4,4-dimethyl-6-(1-methylpyrrol-2-yl)-1H-3,1-benzoxazine-2-thione
SMILESCn1cccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2
InChIInChI=1S/C15H16N2OS/c1-15(2)11-9-10(13-5-4-8-17(13)3)6-7-12(11)16-14(19)18-15/h4-9H,1-3H3,(H,16,19)
InChIKeyPYUNPDAPBWAGGF-UHFFFAOYSA-N
XLogP3.65
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-(1-methylpyrrol-2-yl)-1H-3,1-benzoxazine-2-thione?
The IUPAC name of 4,4-dimethyl-6-(1-methylpyrrol-2-yl)-1H-3,1-benzoxazine-2-thione (CID 87846843) is 4,4-dimethyl-6-(1-methylpyrrol-2-yl)-1H-3,1-benzoxazine-2-thione.
What is the SMILES notation for 4,4-dimethyl-6-(1-methylpyrrol-2-yl)-1H-3,1-benzoxazine-2-thione?
The canonical SMILES for 4,4-dimethyl-6-(1-methylpyrrol-2-yl)-1H-3,1-benzoxazine-2-thione is Cn1cccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2.
What is the InChIKey of 4,4-dimethyl-6-(1-methylpyrrol-2-yl)-1H-3,1-benzoxazine-2-thione?
The InChIKey is PYUNPDAPBWAGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-15(2)11-9-10(13-5-4-8-17(13)3)6-7-12(11)16-14(19)18-15/h4-9H,1-3H3,(H,16,19).
What are the key properties of 4,4-dimethyl-6-(1-methylpyrrol-2-yl)-1H-3,1-benzoxazine-2-thione?
4,4-dimethyl-6-(1-methylpyrrol-2-yl)-1H-3,1-benzoxazine-2-thione has a molecular weight of 272.37 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-(1-methylpyrrol-2-yl)-1H-3,1-benzoxazine-2-thione is sourced from PubChem (CID 87846843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).