7-methyl-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione

C18H17NOS2 — CID 52941397

IUPAC7-methyl-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione
SMILESCc1ccc2c(=S)n(-c3ccc(C(C)C)cc3)c(=S)oc2c1
InChIInChI=1S/C18H17NOS2/c1-11(2)13-5-7-14(8-6-13)19-17(21)15-9-4-12(3)10-16(15)20-18(19)22/h4-11H,1-3H3
InChIKeyFAXKKMNRKUGIMV-UHFFFAOYSA-N
MW327.47 g/mol
LogP6.11
Rot. Bonds2

About 7-methyl-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione

7-methyl-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione (PubChem CID 52941397) has the molecular formula C18H17NOS2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 7-methyl-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione.

Molecular Properties

Compound Name7-methyl-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione
PubChem CID52941397
Molecular FormulaC18H17NOS2
Molecular Weight327.47 g/mol
Exact Mass327.08
IUPAC Name7-methyl-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione
SMILESCc1ccc2c(=S)n(-c3ccc(C(C)C)cc3)c(=S)oc2c1
InChIInChI=1S/C18H17NOS2/c1-11(2)13-5-7-14(8-6-13)19-17(21)15-9-4-12(3)10-16(15)20-18(19)22/h4-11H,1-3H3
InChIKeyFAXKKMNRKUGIMV-UHFFFAOYSA-N
XLogP6.11
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7-methyl-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione?
The IUPAC name of 7-methyl-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione (CID 52941397) is 7-methyl-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione.
What is the SMILES notation for 7-methyl-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione?
The canonical SMILES for 7-methyl-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione is Cc1ccc2c(=S)n(-c3ccc(C(C)C)cc3)c(=S)oc2c1.
What is the InChIKey of 7-methyl-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione?
The InChIKey is FAXKKMNRKUGIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NOS2/c1-11(2)13-5-7-14(8-6-13)19-17(21)15-9-4-12(3)10-16(15)20-18(19)22/h4-11H,1-3H3.
What are the key properties of 7-methyl-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione?
7-methyl-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione has a molecular weight of 327.47 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione is sourced from PubChem (CID 52941397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).