3-(4-tert-butylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione

C19H19NOS2 — CID 52942761

IUPAC3-(4-tert-butylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione
SMILESCc1ccc2c(=S)n(-c3ccc(C(C)(C)C)cc3)c(=S)oc2c1
InChIInChI=1S/C19H19NOS2/c1-12-5-10-15-16(11-12)21-18(23)20(17(15)22)14-8-6-13(7-9-14)19(2,3)4/h5-11H,1-4H3
InChIKeyZOROBSOKNOIGQY-UHFFFAOYSA-N
MW341.50 g/mol
LogP6.29
Rot. Bonds1

About 3-(4-tert-butylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione

3-(4-tert-butylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione (PubChem CID 52942761) has the molecular formula C19H19NOS2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione
PubChem CID52942761
Molecular FormulaC19H19NOS2
Molecular Weight341.50 g/mol
Exact Mass341.09
IUPAC Name3-(4-tert-butylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione
SMILESCc1ccc2c(=S)n(-c3ccc(C(C)(C)C)cc3)c(=S)oc2c1
InChIInChI=1S/C19H19NOS2/c1-12-5-10-15-16(11-12)21-18(23)20(17(15)22)14-8-6-13(7-9-14)19(2,3)4/h5-11H,1-4H3
InChIKeyZOROBSOKNOIGQY-UHFFFAOYSA-N
XLogP6.29
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-methoxyphenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione
CID 9994920
7-Methyl-3-(4-sec-butylphenyl)-4-thioxo-1,3-benzoxazin-2-one
CID 50915191
3-(4-Isopropylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione
CID 52941397
7-Methyl-3-(4-sec-butylphenyl)-1,3-benzoxazine-2,4-dithione
CID 52941500
7-Chloro-3-(4-sec-butylphenyl)-1,3-benzoxazine-2,4-dithione
CID 52941689
6-Fluoro-3-(4-isopropylphenyl)-1,3-benzoxazine-2,4-dithione
CID 52942430
6-Chloro-3-(4-sec-butylphenyl)-1,3-benzoxazine-2,4-dithione
CID 52942703
3-(4-Isopropylphenyl)-7-methyl-4-thioxo-1,3-benzoxazin-2-one
CID 52943650
6-Bromo-3-(4-ethylphenyl)-1,3-benzoxazine-2,4-dithione
CID 52943790
6-Chloro-3-(4-isopropylphenyl)-1,3-benzoxazine-2,4-dithione
CID 52943880
6-Fluoro-3-(4-isopropylphenyl)-4-thioxo-1,3-benzoxazin-2-one
CID 52944868
6-Bromo-3-(4-sec-butylphenyl)-1,3-benzoxazine-2,4-dithione
CID 52945033

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione?
The IUPAC name of 3-(4-tert-butylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione (CID 52942761) is 3-(4-tert-butylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione.
What is the SMILES notation for 3-(4-tert-butylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione?
The canonical SMILES for 3-(4-tert-butylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione is Cc1ccc2c(=S)n(-c3ccc(C(C)(C)C)cc3)c(=S)oc2c1.
What is the InChIKey of 3-(4-tert-butylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione?
The InChIKey is ZOROBSOKNOIGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NOS2/c1-12-5-10-15-16(11-12)21-18(23)20(17(15)22)14-8-6-13(7-9-14)19(2,3)4/h5-11H,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione?
3-(4-tert-butylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione has a molecular weight of 341.50 g/mol, XLogP of 6.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione is sourced from PubChem (CID 52942761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).